5-[2-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-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: 187881
• Molecular Formular: C30H40INO4
• Molecular Mass: 605.54737
• Monoisotopic Mass: 605.20020677
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1c2c(cc(c1)C(C)(C)C)C(CC2)(C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1cc(cc3c1CCC3(C)C)C(C)(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C30H40NO4.HI/c1-29(2,3)19-14-21(20-9-11-30(4,5)22(20)15-19)24(32)16-23-26-18(10-12-31(23,6)7)13-25-27(28(26)33-8)35-17-34-25;/h13-15,23H,9-12,16-17H2,1-8H3;1H/q+1;/p-1
• InChIKey: QYNOXPVVXGQHCS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-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-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-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: 164243791
• PubChem CID: 44660417

CALCULATED PROPERTIES

• Acid pKa: 14.8522415
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9265668
• LogD (pH = 7.4): 1.9265668
• Log P: 1.9265668
• Molar Refractivity: 150.8961 cm^3
• Polarizability: 54.1009 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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