4-methoxy-6-methyl-5-[3-({4-[(4-nitrophenyl)sulfanyl]phenyl}amino)prop-1-yn-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

• ChemBase ID: 192518
• Molecular Formular: C27H26ClN3O5S
• Molecular Mass: 540.03044
• Monoisotopic Mass: 539.12816963
• SMILES: c12c(c3c(cc2CC[NH+](C1C#CCNc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)C)OCO3)OC.[Cl-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CCNc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-])[NH+](CC2)C.[Cl-]
• InChI: InChI=1S/C27H25N3O5S.ClH/c1-29-15-13-18-16-24-26(35-17-34-24)27(33-2)25(18)23(29)4-3-14-28-19-5-9-21(10-6-19)36-22-11-7-20(8-12-22)30(31)32;/h5-12,16,23,28H,13-15,17H2,1-2H3;1H
• InChIKey: IJCZAZNKBSIOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-5-[3-({4-[(4-nitrophenyl)sulfanyl]phenyl}amino)prop-1-yn-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
• IUPAC Traditional name: 4-methoxy-6-methyl-5-[3-({4-[(4-nitrophenyl)sulfanyl]phenyl}amino)prop-1-yn-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

Database IDs

• PubChem SID: 164248428
• PubChem CID: 44660380

CALCULATED PROPERTIES

• Acid pKa: 17.680147
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.397208
• LogD (pH = 7.4): 5.314609
• Log P: 5.356937
• Molar Refractivity: 153.6825 cm^3
• Polarizability: 52.977367 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds