4-methoxy-5-[(3E)-4-(4-methoxy-2,3,6-trimethylphenyl)-2-oxobut-3-en-1-yl]-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 187719
• Molecular Formular: C27H34INO5
• Molecular Mass: 579.46703
• Monoisotopic Mass: 579.14817119
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/c1c(c(c(cc1C)OC)C)C.[I-]
• Canonical SMILES: COc1cc(C)c(c(c1C)C)/C=C/C(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C27H34NO5.HI/c1-16-12-23(30-6)18(3)17(2)21(16)9-8-20(29)14-22-25-19(10-11-28(22,4)5)13-24-26(27(25)31-7)33-15-32-24;/h8-9,12-13,22H,10-11,14-15H2,1-7H3;1H/q+1;/p-1/b9-8+
• InChIKey: ASBLBRCWBZRYDL-HRNDJLQDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-5-[(3E)-4-(4-methoxy-2,3,6-trimethylphenyl)-2-oxobut-3-en-1-yl]-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 4-methoxy-5-[(3E)-4-(4-methoxy-2,3,6-trimethylphenyl)-2-oxobut-3-en-1-yl]-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164243629
• PubChem CID: 44659757

CALCULATED PROPERTIES

• Acid pKa: 16.701927
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1041702
• LogD (pH = 7.4): 1.1041702
• Log P: 1.1041702
• Molar Refractivity: 142.0623 cm^3
• Polarizability: 49.837467 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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