chempirical

Pipecuronium bromide

C35H62Br2N4O4CAS 52212-02-9762.71 g/mol

Open in Covalent MOL file
OONN+OONN+Br−Br−
EsterQuaternary ammoniumTertiary amine

Properties

Molecular formula
C35H62Br2N4O4
Molar mass
762.71 g/mol
Exact mass
760.3138 Da
Melting point
262–264 °C (decomposes)
logP
-2.36Crippen estimate
Polar surface area
59.1 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
4
Stereocentres
S, S, R, S, S, S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
52212-02-9
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.[Br-].[Br-]
InChIKey
TXWBOBJCRVVBJF-YTGGZNJNSA-L
InChI
InChI=1S/C35H62N4O4.2BrH/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36;;/h26-33H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1

Weigh it out

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

Names and synonyms

5 names
  • Piperazinium, 4,4′-[(2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)androstane-2,16-diyl]bis[1,1-dimethyl-, bromide (1:2)
  • Piperazinium, 4,4′-[(2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)androstane-2,16-diyl]bis[1,1-dimethyl-, dibromide
  • RGH 1106
  • Arduan
  • Pipecurium bromide

Work with Pipecuronium 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

Vecuronium50700-72-673 % similar 2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol 17-acetate119302-24-861 % similar Pancuronium bromide15500-66-061 % similar Rocuronium bromide119302-91-953 % similar (2β,3α,5α,16β,17β)-2,16-Di-1-piperidinylandrostane-3,17-diol13522-16-241 % similar 2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol119302-20-441 % similar 3β-Acetoxy-5α-androstan-17-one1239-31-238 % similar 3-Acetyloxypregn-16-en-20-one1169-20-636 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook