(Z)-N-[1-(3,4-dimethoxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethylidene]hydroxylamine hydrochloride

• ChemBase ID: 187834
• Molecular Formular: C22H27ClN2O6
• Molecular Mass: 450.91258
• Monoisotopic Mass: 450.15576427
• SMILES: c12C(C/C(=N/O)/c3cc(c(cc3)OC)OC)N(CCc2cc2c(c1OC)OCO2)C.Cl
• Canonical SMILES: O/N=C(\c1ccc(c(c1)OC)OC)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1.Cl
• InChI: InChI=1S/C22H26N2O6.ClH/c1-24-8-7-14-10-19-21(30-12-29-19)22(28-4)20(14)16(24)11-15(23-25)13-5-6-17(26-2)18(9-13)27-3;/h5-6,9-10,16,25H,7-8,11-12H2,1-4H3;1H/b23-15-
• InChIKey: RLLXABYXOJHULI-HNALGXGESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243744
• PubChem CID: 44668048

CALCULATED PROPERTIES

• Acid pKa: 7.1288404
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.5758193
• LogD (pH = 7.4): 1.9781638
• Log P: 1.9835492
• Molar Refractivity: 111.1598 cm^3
• Polarizability: 43.14104 Å^3
• Polar Surface Area: 81.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Cis/trans isomers ~ 9:1
• Classification: Rare Derivatives of Natural Compounds