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Molecule
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
Identifiers
CAS Registry Number
15500-66-0
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 Key
NPIJXCQZLFKBMV-YTGGZNJNSA-L
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
Names and Synonyms
- Pancuronium Bromide Synonym
- Piperidinium, 1,1′-[(2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)androstane-2,16-diyl]bis[1-methyl-, dibromide Synonym
- Piperidinium, 1,1′-(3α,17β-dihydroxy-5α-androstan-2β,16β-ylene)bis[1-methyl-, dibromide, diacetate Synonym
- 5α-Androstane-3α,17β-diol, 2β,16β-bis(1-methylpiperidinio)-, dibromide, diacetate Synonym
- Androstane, piperidinium deriv. Synonym
- NA 97 Synonym
- 2β,16β-Dipiperidino-5α-androstane-3α,17β-diol diacetate dimethobromide Synonym
- Pancuronium bromide Synonym
- Pancuronium dibromide Synonym
- 1,1′-(3α,17β-Dihydroxy-5α-androstan-2β,16β-ylene)bis[1-methylpiperidinium] dibromide diacetate Synonym
- Pavulon Synonym
- Pancuronium Synonym
- Mioblock Synonym
- Org-NE 35 Synonym
- Org NA 97 Synonym
- NSC 293162 Synonym
- Bromurex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 732.68 g/mol | CAS Common Chemistry |
| 732.6830000000001 g/mol | RDKit | |
| 732.683 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 |
| 0.1185 | RDKit | |
| Molar Refractivity | 160.71579999999972 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9429 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 730.2919825999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 732.68 g/mol. Edit any field — others recompute live.
