1-[(3,4-dimethoxyphenyl)methyl]-2-(10-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}decyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium dimethyl sulfate

• ChemBase ID: 130490
• Molecular Formular: C54H80N2O16S2
• Molecular Mass: 1077.3468
• Monoisotopic Mass: 1076.49492649
• SMILES: C[N+]1(CCc2cc(c(cc2C1Cc1cc(c(cc1)OC)OC)OC)OC)CCCCCCCCCC[N+]1(CCc2cc(c(cc2C1Cc1cc(c(cc1)OC)OC)OC)OC)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
• Canonical SMILES: COS(=O)(=O)[O-].COS(=O)(=O)[O-].COc1cc2c(cc1OC)CC[N+](C2Cc1ccc(c(c1)OC)OC)(C)CCCCCCCCCC[N+]1(C)CCc2c(C1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C52H74N2O8.2CH4O4S/c1-53(27-23-39-33-49(59-7)51(61-9)35-41(39)43(53)29-37-19-21-45(55-3)47(31-37)57-5)25-17-15-13-11-12-14-16-18-26-54(2)28-24-40-34-50(60-8)52(62-10)36-42(40)44(54)30-38-20-22-46(56-4)48(32-38)58-6;2*1-5-6(2,3)4/h19-22,31-36,43-44H,11-18,23-30H2,1-10H3;2*1H3,(H,2,3,4)/q+2;;/p-2
• InChIKey: LADQAYSLFLCKOD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-2-(10-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}decyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium dimethyl sulfate
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-2-(10-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl}decyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium bis(methyl sulfate(1-))
• Synonyms: Laudolissin; Laudexium metilsulfate

Database IDs

• CAS Number: 3253-60-9
• PubChem SID: 162224769
• PubChem CID: 18618
• Unique Ingredient Identifier: D067KDG4NU
• Wikipedia Title: Laudexium_metilsulfate

CALCULATED PROPERTIES

• Acid pKa: 19.222958
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.542031
• LogD (pH = 7.4): 1.542031
• Log P: 1.542031
• Molar Refractivity: 272.576 cm^3
• Polarizability: 97.220924 Å^3
• Polar Surface Area: 73.84 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: IV
• Bioavailability: 100% (IV)
• Legal Status: discontinued from clinical use