1-(10-carboxy-2-hydroxydecyl)piperidin-1-ium chloride

• ChemBase ID: 119141
• Molecular Formular: C16H32ClNO3
• Molecular Mass: 321.88318
• Monoisotopic Mass: 321.20707157
• SMILES: [NH+]1(CC(O)CCCCCCCCC(=O)O)CCCCC1.[Cl-]
• Canonical SMILES: OC(=O)CCCCCCCCC(C[NH+]1CCCCC1)O.[Cl-]
• InChI: InChI=1S/C16H31NO3.ClH/c18-15(14-17-12-8-5-9-13-17)10-6-3-1-2-4-7-11-16(19)20;/h15,18H,1-14H2,(H,19,20);1H
• InChIKey: MQMPXIVQCYPKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10-carboxy-2-hydroxydecyl)piperidin-1-ium chloride
• IUPAC Traditional name: 1-(10-carboxy-2-hydroxydecyl)piperidin-1-ium chloride
• Synonyms: 1-(10-carboxy-2-hydroxydecyl)piperidin-1-ium chloride

Database IDs

• PubChem SID: 162107784
• PubChem CID: 51051767

CALCULATED PROPERTIES

• Acid pKa: 4.652014
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.30616233
• LogD (pH = 7.4): 0.3501584
• Log P: 0.35085154
• Molar Refractivity: 92.2545 cm^3
• Polarizability: 32.066235 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-