chempirical

Vecuronium

C34H57BrN2O4CAS 50700-72-6637.74 g/mol

Open in Covalent MOL file
OON+OONBr−
EsterQuaternary ammoniumTertiary amine

Properties

Molecular formula
C34H57BrN2O4
Molar mass
637.74 g/mol
Exact mass
636.3502 Da
Melting point
228 °C
logP
2.97Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
4
Stereocentres
S, S, R, S, S, S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
50700-72-6
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-]
InChIKey
VEPSYABRBFXYIB-PWXDFCLTSA-M
InChI
InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1

Weigh it out

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

Names and synonyms

8 names
  • Piperidinium, 1-[(2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-, bromide (1:1)
  • Piperidinium, 1-[(2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-, bromide
  • Androstane, piperidinium deriv.
  • Org-NC 45
  • NC 45
  • Vecuronium bromide
  • Norcuron
  • Musculax

Work with Vecuronium

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

Pancuronium bromide15500-66-081 % similar Pipecuronium bromide52212-02-973 % similar Rocuronium bromide119302-91-960 % similar 2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol 17-acetate119302-24-858 % similar (2β,3α,5α,16β,17β)-2,16-Di-1-piperidinylandrostane-3,17-diol13522-16-245 % similar 2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol119302-20-442 % similar 3β-Acetoxy-5α-androstan-17-one1239-31-237 % similar 3-Acetyloxypregn-16-en-20-one1169-20-634 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook