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

• ChemBase ID: 192544
• Molecular Formular: C21H22ClN3O5
• Molecular Mass: 431.86948
• Monoisotopic Mass: 431.1247985
• SMILES: c12c(c3c(cc2CC[NH+](C1C#CCNc1cc([N+](=O)[O-])ccc1)C)OCO3)OC.[Cl-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CCNc1cccc(c1)[N+](=O)[O-])[NH+](CC2)C.[Cl-]
• InChI: InChI=1S/C21H21N3O5.ClH/c1-23-10-8-14-11-18-20(29-13-28-18)21(27-2)19(14)17(23)7-4-9-22-15-5-3-6-16(12-15)24(25)26;/h3,5-6,11-12,17,22H,8-10,13H2,1-2H3;1H
• InChIKey: ZOOYCLUCIPWPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-5-{3-[(3-nitrophenyl)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-[(3-nitrophenyl)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: 164248454
• PubChem CID: 44659132

CALCULATED PROPERTIES

• Acid pKa: 15.919625
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2243798
• LogD (pH = 7.4): 3.1274824
• Log P: 3.1681876
• Molar Refractivity: 120.9984 cm^3
• Polarizability: 40.382935 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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