A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Rocuronium are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Rocuronium?

The molecule Rocuronium presents a molecular formula of C32H53N2O4+ and its IUPAC name is [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Rocuronium is a non-depolarizing neuromuscular blocking agent (NMB) that is structurally similar to vecuronium. It was introduced in 1984 and is used in a similar manner to vecuronium, although it has a slightly shorter duration of action. Rocuronium is used as an adjunct to general anesthesia to facilitate tracheal intubation and to provide skeletal muscle relaxation during surgery or mechanical ventilation..

The Rocuronium molecule has a quaternary ammonium group and a tertiary amine group. The quaternary ammonium group gives Rocuronium its positively charged character, while the tertiary amine group allows Rocuronium to cross the blood-brain barrier. Rocuronium is insoluble in water and is supplied as a lyophilized powder that must be reconstituted with sterile water prior to use..

Rocuronium has a rapid onset of action and a relatively short duration of action. The onset of action is affected by the dose of Rocuronium, the route of administration, and the depth of anesthesia. The duration of action is affected by the dose of Rocuronium, the route of administration, the depth of anesthesia, and the duration of surgery..

The most common side effect of Rocuronium is histamine release, which can cause hypotension and tachycardia. Other side effects include nausea, vomiting, diarrhea, and urinary retention..

Rocuronium is a safe and effective NMB that can be used in a variety of settings to facilitate tracheal intubation and provide skeletal muscle relaxation..

3D structure

Cartesian coordinates

Geometry of Rocuronium in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing


Rocuronium YXRDKMPIGHSVRX-OOJCLDBCSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC name[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
InChI codeInChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane
  • 1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[^{2,7}.0^{11,15}]heptadecan-13-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium
  • 1-[(2
  • 143558-00-3
  • A)-17-(Acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl]-1-(2-propenyl)pyrrolidinium
  • A,16
  • A,17
  • A,3
  • A,5
  • AB01274786-01
  • AB01274786-02
  • AB01274786_03
  • BIDD:GT0360
  • C07556
  • CS-0733
  • DB00728
  • Epitope ID:174837
  • GTPL4003
  • HMS2090E03
  • HY-17033
  • NCGC00167433-01
  • NCGC00167433-05
  • Org-9426
  • Q185331
  • Rocuronium
  • Rocuronium cation
  • Rocuronium ion
  • SR-05000001500
  • SR-05000001500-1
  • TQP0579
  • WRE554RFEZ
  • [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC53229445
  • BRD-K43305603-004-02-8
  • DTXSID6048339
  • CHEMBL1201244
  • CHEBI:8884
  • SCHEMBL29958

Physico-Chemical properties

IUPAC name[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Molecular formulaC32H53N2O4+
Molecular weight529.774
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity160.47
Topological polar surface area59.0

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.