2-(4-{6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}butyl)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium diiodide

• ChemBase ID: 192220
• Molecular Formular: C44H58I2N2O6
• Molecular Mass: 964.75006
• Monoisotopic Mass: 964.23843359
• SMILES: [N+]1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1ccc(cc1)OC)(CCCC[N+]1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1ccc(cc1)OC)C)C.[I-].[I-]
• Canonical SMILES: COc1cc2c(cc1OC)CC[N+](C2Cc1ccc(cc1)OC)(C)CCCC[N+]1(C)CCc2c(C1Cc1ccc(cc1)OC)cc(c(c2)OC)OC.[I-].[I-]
• InChI: InChI=1S/C44H58N2O6.2HI/c1-45(23-19-33-27-41(49-5)43(51-7)29-37(33)39(45)25-31-11-15-35(47-3)16-12-31)21-9-10-22-46(2)24-20-34-28-42(50-6)44(52-8)30-38(34)40(46)26-32-13-17-36(48-4)18-14-32;;/h11-18,27-30,39-40H,9-10,19-26H2,1-8H3;2*1H/q+2;;/p-2
• InChIKey: XSMFCHSVSLZEFS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}butyl)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium diiodide
• IUPAC Traditional name: 2-(4-{6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl}butyl)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide

Database IDs

• PubChem SID: 164248130
• PubChem CID: 44660944

CALCULATED PROPERTIES

• Acid pKa: 18.129261
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8100384
• LogD (pH = 7.4): -0.8100384
• Log P: -0.8100384
• Molar Refractivity: 232.0436 cm^3
• Polarizability: 81.13763 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 I-
• Classification: Rare Derivatives of Natural Compounds