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Pancuronium Bromide
CAS: 15500-66-0 | C35H60Br2N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15500-66-0
Molecular Formula:
C35H60Br2N2O4
Molecular Mass:
732.68 g/mol
Names and Synonyms:
Pancuronium Bromide
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
2β,16β-Dipiperidino-5α-androstane-3α,17β-diol diacetate dimethobromide
Pancuronium bromide
Pancuronium dibromide
1,1′-(3α,17β-Dihydroxy-5α-androstan-2β,16β-ylene)bis[1-methylpiperidinium] dibromide diacetate
Pavulon
Pancuronium
Mioblock
Org-NE 35
Org NA 97
NSC 293162
Bromurex
Identifiers:
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]1[N+]1(C)CCCCC1.[Br-].[Br-]
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
Key Properties
Melting Point
215 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 732.68 g/mol | CAS Common Chemistry |
| 732.6830000000001 g/mol | RDKit | |
| 730.2919825999999 g/mol | RDKit | |
| 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 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=NPIJXCQZLFKBMV-YTGGZNJNSA-L | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | Pancuronium bromide | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.11850000000000938 | RDKit |
| Molar Refractivity | 160.71579999999972 | RDKit |
