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

• ChemBase ID: 211315
• Molecular Formular: C21H40N2O6
• Molecular Mass: 416.5521
• Monoisotopic Mass: 416.28863701
• SMILES: C(=O)(C(=O)O)O.C(=O)(CC(C1CC(OCC1)(C)C)CCC(C)C)NCCN(C)C
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CC(=O)NCCN(C)C)C
• InChI: InChI=1S/C19H38N2O2.C2H2O4/c1-15(2)7-8-16(13-18(22)20-10-11-21(5)6)17-9-12-23-19(3,4)14-17;3-1(4)2(5)6/h15-17H,7-14H2,1-6H3,(H,20,22);(H,3,4)(H,5,6)
• InChIKey: WTIRKNBORAQSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267225
• PubChem CID: 52994124

CALCULATED PROPERTIES

• Acid pKa: 16.3548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.017046602
• LogD (pH = 7.4): 1.731449
• Log P: 2.871104
• Molar Refractivity: 97.2657 cm^3
• Polarizability: 38.42477 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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