[5-(2H-1,3-benzodioxol-5-yl)-5-oxopentyl]trimethylazanium chloride

• ChemBase ID: 200422
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: c12cc(C(=O)CCCC[N+](C)(C)C)ccc1OCO2.[Cl-]
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)CCCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C15H22NO3.ClH/c1-16(2,3)9-5-4-6-13(17)12-7-8-14-15(10-12)19-11-18-14;/h7-8,10H,4-6,9,11H2,1-3H3;1H/q+1;/p-1
• InChIKey: WCIBJUIKVAFGLR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2H-1,3-benzodioxol-5-yl)-5-oxopentyl]trimethylazanium chloride
• IUPAC Traditional name: [5-(2H-1,3-benzodioxol-5-yl)-5-oxopentyl]trimethylazanium chloride

Database IDs

• PubChem SID: 164256332
• PubChem CID: 52993881

CALCULATED PROPERTIES

• Acid pKa: 16.47684
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1464686
• LogD (pH = 7.4): -2.1464686
• Log P: -2.1464686
• Molar Refractivity: 85.6257 cm^3
• Polarizability: 29.039019 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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