(Z)-N-[(3E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine

• ChemBase ID: 194084
• Molecular Formular: C24H34N2O4
• Molecular Mass: 414.53776
• Monoisotopic Mass: 414.25185758
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/C=C/C(CC=C(C)C)(C)C
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\C=C\C(CC=C(C)C)(C)C
• InChI: InChI=1S/C24H34N2O4/c1-16(2)7-10-24(3,4)11-8-18(25-27)14-19-21-17(9-12-26(19)5)13-20-22(23(21)28-6)30-15-29-20/h7-8,11,13,19,27H,9-10,12,14-15H2,1-6H3/b11-8+,25-18+
• InChIKey: CQQAESOLIQHLRS-GQGPBIHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[(3E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[(3E)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine

Database IDs

• PubChem SID: 164249994
• PubChem CID: 9669701

CALCULATED PROPERTIES

• Acid pKa: 10.614581
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7068262
• LogD (pH = 7.4): 4.420673
• Log P: 4.9236703
• Molar Refractivity: 121.1149 cm^3
• Polarizability: 46.42697 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Cis/Trans & Diastereomers
• Classification: Derivatives & analogs of Natural Compounds