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Molecule
Vecuronium
CAS: 50700-72-6 · C34H57BrN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50700-72-6
- Molecular Formula
- C34H57BrN2O4
- Molecular Mass
- 637.74 g/mol
Identifiers
CAS Registry Number
50700-72-6
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]1N1CCCCC1.[Br-]
InChI Key
VEPSYABRBFXYIB-PWXDFCLTSA-M
InChI
InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1
Names and Synonyms
- Vecuronium Synonym
- Piperidinium, 1-[(2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-, bromide (1:1) Synonym
- Piperidinium, 1-[(2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-, bromide Synonym
- Androstane, piperidinium deriv. Synonym
- Org-NC 45 Synonym
- NC 45 Synonym
- Vecuronium bromide Synonym
- Norcuron Synonym
- Vecuronium Synonym
- Musculax Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 637.74 g/mol | CAS Common Chemistry |
| 637.7440000000003 g/mol | RDKit | |
| 637.744 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1CC2CCC3C(CCC4(C)C(OC(=O)C)C(CC34)[N+]5(C)CCCCC5)C2(C)CC1N6CCCCC6)C | CAS Common Chemistry |
| InChI | InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VEPSYABRBFXYIB-PWXDFCLTSA-M | CAS Common Chemistry |
| Melting Point | 228 °C | CAS Common Chemistry |
| Name | Vecuronium | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| LogP | 2.9699000000000044 | RDKit |
| 2.9699 | RDKit | |
| Molar Refractivity | 156.37039999999976 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 636.3501704039999 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 |
|---|
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 = 637.74 g/mol. Edit any field — others recompute live.
