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Pipecuronium Bromide
CAS: 52212-02-9 | C35H62Br2N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52212-02-9
Molecular Formula:
C35H62Br2N4O4
Molecular Mass:
762.71 g/mol
Names and Synonyms:
Pipecuronium Bromide
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
Pipecuronium bromide
RGH 1106
Arduan
Pipecurium bromide
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](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.[Br-].[Br-]
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
Key Properties
Melting Point
262-264 °C (decomp)
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 | 762.71 g/mol | CAS Common Chemistry |
| 762.7130000000001 g/mol | RDKit | |
| 760.3137806640001 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 |
| Molar Refractivity | 168.00779999999958 | RDKit |
