(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium dibenzenesulfonate

• ChemBase ID: 312827
• Molecular Formular: C65H82N2O18S2
• Molecular Mass: 1243.47918
• Monoisotopic Mass: 1242.50040579
• SMILES: c1(c(cc2c(c1)CC[N@@+]([C@@H]2Cc1ccc(c(c1)OC)OC)(CCC(=O)OCCCCCOC(=O)CC[N@@+]1([C@@H](c2cc(c(cc2CC1)OC)OC)Cc1ccc(c(c1)OC)OC)C)C)OC)OC.c1ccccc1S(=O)(=O)[O-].c1ccccc1S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1cc2c(cc1OC)CC[N@+]([C@@H]2Cc1ccc(c(c1)OC)OC)(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCc2c([C@H]1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C53H72N2O12.2C6H6O3S/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;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1
• InChIKey: XXZSQOVSEBAPGS-DONVQRBFSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium dibenzenesulfonate
• IUPAC Traditional name: (1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium dibenzenesulfonate
• Synonyms: Cisatracurium besylate (Nimbex)

Database IDs

• CAS Number: 96946-42-8

CALCULATED PROPERTIES

• Acid pKa: 19.016506
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -0.95903206
• LogD (pH = 7.4): -0.95903206
• Log P: -0.95903206
• Molar Refractivity: 280.6772 cm^3
• Polarizability: 100.60693 Å^3
• Polar Surface Area: 126.44 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Adrenergic Receptor

Product Information

• Salt Data: Besylate