4-methoxy-6,6-dimethyl-5-{2-[4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-2-oxoethyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 187635
• Molecular Formular: C27H38INO4
• Molecular Mass: 567.49939
• Monoisotopic Mass: 567.1845567
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C1CC=C(CC1)CCC=C(C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C1CCC(=CC1)CCC=C(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C27H38NO4.HI/c1-18(2)7-6-8-19-9-11-20(12-10-19)23(29)16-22-25-21(13-14-28(22,3)4)15-24-26(27(25)30-5)32-17-31-24;/h7,9,15,20,22H,6,8,10-14,16-17H2,1-5H3;1H/q+1;/p-1
• InChIKey: CAVBAVOPSSMPOB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6,6-dimethyl-5-{2-[4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-2-oxoethyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 4-methoxy-6,6-dimethyl-5-{2-[4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-2-oxoethyl}-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164243545
• PubChem CID: 44660195

CALCULATED PROPERTIES

• Acid pKa: 17.048075
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0168015
• LogD (pH = 7.4): 1.0168015
• Log P: 1.0168015
• Molar Refractivity: 140.4627 cm^3
• Polarizability: 49.805767 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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