N-[3-(dimethylamino)propyl]-3-(2,2-dimethyloxan-4-yl)-6-methylheptanamide; oxalic acid

• ChemBase ID: 213263
• Molecular Formular: C22H42N2O6
• Molecular Mass: 430.57868
• Monoisotopic Mass: 430.30428707
• SMILES: C(=O)(C(=O)O)O.C(=O)(CC(C1CC(OCC1)(C)C)CCC(C)C)NCCCN(C)C
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CC(=O)NCCCN(C)C)C
• InChI: InChI=1S/C20H40N2O2.C2H2O4/c1-16(2)8-9-17(18-10-13-24-20(3,4)15-18)14-19(23)21-11-7-12-22(5)6;3-1(4)2(5)6/h16-18H,7-15H2,1-6H3,(H,21,23);(H,3,4)(H,5,6)
• InChIKey: KMLFLUVIRUYOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-3-(2,2-dimethyloxan-4-yl)-6-methylheptanamide; oxalic acid
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-3-(2,2-dimethyloxan-4-yl)-6-methylheptanamide; oxalic acid

Database IDs

• PubChem SID: 164269173
• PubChem CID: 52994181

CALCULATED PROPERTIES

• Acid pKa: 16.419895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39279675
• LogD (pH = 7.4): 1.0384102
• Log P: 2.931064
• Molar Refractivity: 102.1311 cm^3
• Polarizability: 40.268425 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds