1-(2-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-oxoethyl)-1-methylpiperidin-1-ium iodide

• ChemBase ID: 194055
• Molecular Formular: C32H47IN2O5
• Molecular Mass: 666.63045
• Monoisotopic Mass: 666.25297061
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)C[N+]1(C)CCCCC1.[I-]
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)C[N+]1(C)CCCCC1.[I-]
• InChI: InChI=1S/C32H47N2O5.HI/c1-6-36-28-14-13-24(20-29(28)37-7-2)19-27-26-22-31(39-9-4)30(38-8-3)21-25(26)15-16-33(27)32(35)23-34(5)17-11-10-12-18-34;/h13-14,20-22,27H,6-12,15-19,23H2,1-5H3;1H/q+1;/p-1
• InChIKey: TXPROEUYHZMKBN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-oxoethyl)-1-methylpiperidin-1-ium iodide
• IUPAC Traditional name: 1-(2-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl}-2-oxoethyl)-1-methylpiperidin-1-ium iodide

Database IDs

• PubChem SID: 164249965
• PubChem CID: 44711868

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.63040155
• LogD (pH = 7.4): 0.63040155
• Log P: 0.63040155
• Molar Refractivity: 167.5511 cm^3
• Polarizability: 60.666615 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds