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Rocuronium Bromide
CAS: 119302-91-9 | C32H53BrN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119302-91-9
Molecular Formula:
C32H53BrN2O4
Molecular Mass:
609.69 g/mol
Names and Synonyms:
Rocuronium Bromide
Pyrrolidinium, 1-[(2β,3α,5α,16β,17β)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl]-1-(2-propenyl)-, bromide
Androstane, pyrrolidinium deriv.
Org 9426
Rocuronium bromide
Zemuron
Esmeron
(+)-Rocuronium bromide
Identifiers:
SMILES:
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-]
InChI:
InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
Key Properties
Melting Point
161-169 °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 | 609.69 g/mol | CAS Common Chemistry |
| 609.6900000000004 g/mol | RDKit | |
| 608.3188702759999 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1C(CC2C3CCC4CC(O)C(N5CCOCC5)CC4(C)C3CCC12C)[N+]6(CC=C)CCCC6)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OYTJKRAYGYRUJK-FMCCZJBLSA-M | CAS Common Chemistry |
| Melting Point | 161-169 °C | CAS Common Chemistry |
| Name | Rocuronium bromide | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.00000000000001 Ų | RDKit |
| LogP | 1.4115000000000038 | RDKit |
| Molar Refractivity | 148.31419999999983 | RDKit |
