{3-[(4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]propyl}trimethylazanium iodide

• ChemBase ID: 191396
• Molecular Formular: C16H26IN3O3
• Molecular Mass: 435.30041
• Monoisotopic Mass: 435.10188971
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCC[N+](C)(C)C.[I-]
• Canonical SMILES: O=C(c1c(=O)[nH]c2c(c1O)CCCC2)NCCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C16H25N3O3.HI/c1-19(2,3)10-6-9-17-15(21)13-14(20)11-7-4-5-8-12(11)18-16(13)22;/h4-10H2,1-3H3,(H2-,17,18,20,21,22);1H
• InChIKey: WXSJIMDQYBSBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]propyl}trimethylazanium iodide
• IUPAC Traditional name: {3-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)formamido]propyl}trimethylazanium iodide

Database IDs

• PubChem SID: 164247306
• PubChem CID: 54736677

CALCULATED PROPERTIES

• Acid pKa: 7.806154
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.502477
• LogD (pH = 7.4): -4.1291122
• Log P: -4.5131083
• Molar Refractivity: 98.9528 cm^3
• Polarizability: 32.779785 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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