5-[3-(2-carbamoylphenoxy)prop-1-yn-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 218366
• Molecular Formular: C23H25IN2O5
• Molecular Mass: 536.35947
• Monoisotopic Mass: 536.08081991
• SMILES: c12c(c3c(cc2CC[N+](C1C#CCOc1c(C(=O)N)cccc1)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CCOc1ccccc1C(=O)N)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C23H24N2O5.HI/c1-25(2)11-10-15-13-19-21(30-14-29-19)22(27-3)20(15)17(25)8-6-12-28-18-9-5-4-7-16(18)23(24)26;/h4-5,7,9,13,17H,10-12,14H2,1-3H3,(H-,24,26);1H
• InChIKey: WZXJKWSWTCGCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-carbamoylphenoxy)prop-1-yn-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 5-[3-(2-carbamoylphenoxy)prop-1-yn-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164274276
• PubChem CID: 16422123

CALCULATED PROPERTIES

• Acid pKa: 13.6491165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.713935
• LogD (pH = 7.4): -1.71336
• Log P: -1.7139424
• Molar Refractivity: 123.9182 cm^3
• Polarizability: 42.716835 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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