chempirical

Rocuronium bromide

C32H53BrN2O4CAS 119302-91-9609.69 g/mol

Open in Covalent MOL file
N+OHNOOOBr−
AlcoholAlkeneEsterEtherQuaternary ammoniumTertiary amine

Properties

Molecular formula
C32H53BrN2O4
Molar mass
609.69 g/mol
Exact mass
608.3189 Da
Melting point
161–169 °C
logP
1.41Crippen estimate
Polar surface area
59.0 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5
Stereocentres
S, S, R, S, S, S, S, S, S, Rin SMILES atom order

Identifiers

CAS number
119302-91-9
SMILES
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-]
InChIKey
OYTJKRAYGYRUJK-FMCCZJBLSA-M
InChI
InChI=1S/C32H53N2O4.BrH/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;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Pyrrolidinium, 1-[(2β,3α,5α,16β,17β)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl]-1-(2-propenyl)-, bromide
  • Androstane, pyrrolidinium deriv.
  • Org 9426
  • Zemuron
  • Esmeron
  • (+)-Rocuronium bromide

Work with Rocuronium bromide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol 17-acetate119302-24-867 % similar Vecuronium50700-72-660 % similar Pancuronium bromide15500-66-053 % similar Pipecuronium bromide52212-02-953 % similar 2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol119302-20-451 % similar (2β,3α,5α,16β,17β)-2,16-Di-1-piperidinylandrostane-3,17-diol13522-16-243 % similar 3β-Acetoxy-5α-androstan-17-one1239-31-233 % similar 3-Acetyloxypregn-16-en-20-one1169-20-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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