Pancuronium bromide

CAS Registry Number®

15500-66-0
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CAS Name

Pancuronium bromide

Molecular Formula

C35H60N2O4.2Br

Cite this Page

Pancuronium bromide.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=15500-66-0 (retrieved 2021-12-01) (CAS RN: 15500-66-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    215 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1

InChIKey

InChIKey=NPIJXCQZLFKBMV-YTGGZNJNSA-L

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@@](CC3)(C[C@H](OC(C)=O)[C@](C4)([N+]5(C)CCCCC5)[H])[H])(CC1)[H])[H])(C[C@@]([C@@H]2OC(C)=O)([N+]6(C)CCCCC6)[H])[H].[Br-]

Canonical SMILES

[Br-].O=C(OC1CC2CCC3C(CCC4(C)C(OC(=O)C)C(CC34)[N+]5(C)CCCCC5)C2(C)CC1[N+]6(C)CCCCC6)C

Other Names for this Substance

  • Piperidinium, 1,1′-[(2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)androstane-2,16-diyl]bis[1-methyl-, dibromide
  • Piperidinium, 1,1′-(3α,17β-dihydroxy-5α-androstan-2β,16β-ylene)bis[1-methyl-, dibromide, diacetate
  • 5α-Androstane-3α,17β-diol, 2β,16β-bis(1-methylpiperidinio)-, dibromide, diacetate
  • Androstane, piperidinium deriv.
  • NA 97

Deleted or Replaced CAS Registry Numbers

84307-13-1