(6Z)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-N,2-dimethyl-2,6-dihydroisoquinolin-6-imine 1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-2-methyl-6-(methylamino)isoquinolin-2-ium iodide

• ChemBase ID: 199100
• Molecular Formular: C42H49IN4O6
• Molecular Mass: 832.76613
• Monoisotopic Mass: 832.26968331
• SMILES: c12c(n(ccc1c/c(=N/C)/c(c2)OC)C)Cc1cc(c(cc1)OC)OC.[n+]1(c(c2cc(c(cc2cc1)NC)OC)Cc1cc(c(cc1)OC)OC)C.[I-]
• Canonical SMILES: CNc1cc2cc[n+](c(c2cc1OC)Cc1ccc(c(c1)OC)OC)C.COc1ccc(cc1OC)Cc1n(C)ccc2c1cc(OC)/c(=N\C)/c2.[I-]
• InChI: InChI=1S/2C21H24N2O3.HI/c2*1-22-17-12-15-8-9-23(2)18(16(15)13-20(17)25-4)10-14-6-7-19(24-3)21(11-14)26-5;/h2*6-9,11-13H,10H2,1-5H3;1H/b22-17-
• InChIKey: LDINFZUDCPBMQW-BBFBTWSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6Z)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-N,2-dimethyl-2,6-dihydroisoquinolin-6-imine 1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-2-methyl-6-(methylamino)isoquinolin-2-ium iodide
• IUPAC Traditional name: (6Z)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-N,2-dimethylisoquinolin-6-imine 1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-2-methyl-6-(methylamino)isoquinolin-2-ium iodide

Database IDs

• PubChem SID: 164255010
• PubChem CID: 44662249

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.60734516
• LogD (pH = 7.4): 0.9989324
• Log P: 2.4904873
• Molar Refractivity: 108.145 cm^3
• Polarizability: 39.436337 Å^3
• Polar Surface Area: 43.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Description: 2 Tautomers (4:1)
• Classification: Derivatives & analogs of Natural Compounds