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Molecule
Pipecuronium Bromide
CAS: 52212-02-9 · C35H62Br2N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52212-02-9
- Molecular Formula
- C35H62Br2N4O4
- Molecular Mass
- 762.71 g/mol
Identifiers
CAS Registry 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-]
InChI Key
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
Names and Synonyms
- Pipecuronium Bromide Common Name
- Piperazinium, 4,4′-[(2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)androstane-2,16-diyl]bis[1,1-dimethyl-, bromide (1:2) Synonym
- Piperazinium, 4,4′-[(2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)androstane-2,16-diyl]bis[1,1-dimethyl-, dibromide Synonym
- Pipecuronium bromide Synonym
- RGH 1106 Synonym
- Arduan Synonym
- Pipecurium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 762.71 g/mol | CAS Common Chemistry |
| 762.7130000000001 g/mol | RDKit | |
| 762.713 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1CC2CCC3C(CCC4(C)C(OC(=O)C)C(N5CC[N+](C)(C)CC5)CC34)C2(C)CC1N6CC[N+](C)(C)CC6)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=TXWBOBJCRVVBJF-YTGGZNJNSA-L | CAS Common Chemistry |
| Melting Point | 262-264 °C (decomp) | CAS Common Chemistry |
| Name | Pipecuronium bromide | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.08 Ų | RDKit |
| LogP | -2.358500000000001 | RDKit |
| -2.3585 | RDKit | |
| Molar Refractivity | 168.00779999999958 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9429 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 760.3137806640001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 762.71 g/mol. Edit any field — others recompute live.
