5-[2-(1,1,2,3,3,6-hexamethyl-2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 187900
• Molecular Formular: C30H40INO4
• Molecular Mass: 605.54737
• Monoisotopic Mass: 605.20020677
• SMILES: c12c(C(C(C1(C)C)C)(C)C)cc(c(C(=O)CC1c3c(c4c(cc3CC[N+]1(C)C)OCO4)OC)c2)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1cc3c(cc1C)C(C(C3(C)C)C)(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C30H40NO4.HI/c1-17-12-21-22(30(5,6)18(2)29(21,3)4)14-20(17)24(32)15-23-26-19(10-11-31(23,7)8)13-25-27(28(26)33-9)35-16-34-25;/h12-14,18,23H,10-11,15-16H2,1-9H3;1H/q+1;/p-1
• InChIKey: FCFOLSHQEDGCIU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1,1,2,3,3,6-hexamethyl-2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 5-[2-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164243810
• PubChem CID: 44655804

CALCULATED PROPERTIES

• Acid pKa: 14.970915
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7690173
• LogD (pH = 7.4): 1.7690173
• Log P: 1.7690173
• Molar Refractivity: 150.8437 cm^3
• Polarizability: 54.101395 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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