5-(3-ethoxy-3-oxoprop-1-yn-1-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

• ChemBase ID: 192113
• Molecular Formular: C17H20ClNO5
• Molecular Mass: 353.7974
• Monoisotopic Mass: 353.10300043
• SMILES: c12c(c3c(cc2CC[NH+](C1C#CC(=O)OCC)C)OCO3)OC.[Cl-]
• Canonical SMILES: CCOC(=O)C#CC1[NH+](C)CCc2c1c(OC)c1c(c2)OCO1.[Cl-]
• InChI: InChI=1S/C17H19NO5.ClH/c1-4-21-14(19)6-5-12-15-11(7-8-18(12)2)9-13-16(17(15)20-3)23-10-22-13;/h9,12H,4,7-8,10H2,1-3H3;1H
• InChIKey: KMFZPGRGBYHDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-ethoxy-3-oxoprop-1-yn-1-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
• IUPAC Traditional name: 5-(3-ethoxy-3-oxoprop-1-yn-1-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

Database IDs

• PubChem SID: 164248023
• PubChem CID: 44659226

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3273022
• LogD (pH = 7.4): 2.469943
• Log P: 2.4721014
• Molar Refractivity: 95.1434 cm^3
• Polarizability: 32.246334 Å^3
• Polar Surface Area: 58.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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