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Molecule
Atracurium Besylate
CAS: 64228-81-5 · C59H77N2O15S+
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64228-81-5
- Molecular Formula
- C59H77N2O15S+
- Molecular Mass
- 1086.33 g/mol
Identifiers
CAS Registry Number
64228-81-5
SMILES
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1
InChI Key
GLLXELVDCIFBPA-UHFFFAOYSA-M
InChI
InChI=1S/C53H72N2O12.C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;1-5H,(H,7,8,9)/q+2;/p-1
Names and Synonyms
- Atracurium Besylate Common Name
- Isoquinolinium, 2,2′-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, benzenesulfonate (1:2) Synonym
- Isoquinolinium, 2,2′-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, dibenzenesulfonate Synonym
- Atracurium besylate Synonym
- BW 33A Synonym
- Atracurium dibesylate Synonym
- Tracrium Synonym
- Atracurium besilate Synonym
- Atracurium dibesilate Synonym
- Wellcome 33A74 Synonym
- Tracur Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1086.33 g/mol | CAS Common Chemistry |
| 1086.3310000000001 g/mol | RDKit | |
| 1086.331 g/mol | RDKit | |
| 1086.324 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCCCCOC(=O)CC[N+]1(C)CCC2=CC(OC)=C(OC)C=C2C1CC3=CC=C(OC)C(OC)=C3)CC[N+]4(C)CCC5=CC(OC)=C(OC)C=C5C4CC6=CC=C(OC)C(OC)=C6.O=S(=O)([O-])C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C53H72N2O12.C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;1-5H,(H,7,8,9)/q+2;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GLLXELVDCIFBPA-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 85-90 °C | CAS Common Chemistry |
| Name | Atracurium besylate | CAS Common Chemistry |
| Heavy Atom Count | 77 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 25 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 183.64000000000004 Ų | RDKit |
| 183.64 Ų | RDKit | |
| LogP | 8.656200000000007 | RDKit |
| 8.6562 | RDKit | |
| Molar Refractivity | 289.7269999999999 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.4576 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 1085.5039171840901 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 1086.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C59H77N2O15S+.
