4-methoxy-6,6-dimethyl-5-[2-(2,6,6-trimethyloxan-2-yl)ethynyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 190009
• Molecular Formular: C23H32INO4
• Molecular Mass: 513.40895
• Monoisotopic Mass: 513.13760651
• SMILES: c12c(c3c(cc2CC[N+](C1C#CC1(OC(CCC1)(C)C)C)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CC1(C)CCCC(O1)(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C23H32NO4.HI/c1-22(2)10-7-11-23(3,28-22)12-8-17-19-16(9-13-24(17,4)5)14-18-20(21(19)25-6)27-15-26-18;/h14,17H,7,9-11,13,15H2,1-6H3;1H/q+1;/p-1
• InChIKey: AWCNGYZMEMAEDR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6,6-dimethyl-5-[2-(2,6,6-trimethyloxan-2-yl)ethynyl]-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-(2,6,6-trimethyloxan-2-yl)ethynyl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164245919
• PubChem CID: 44657814

CALCULATED PROPERTIES

• Acid pKa: 19.709038
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3677462
• LogD (pH = 7.4): -0.3677462
• Log P: -0.3677462
• Molar Refractivity: 120.8385 cm^3
• Polarizability: 42.444637 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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