[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl](furan-2-ylmethyl)amine; oxalic acid

• ChemBase ID: 211538
• Molecular Formular: C22H37NO6
• Molecular Mass: 411.53228
• Monoisotopic Mass: 411.26208791
• SMILES: C(=O)(C(=O)O)O.c1(occc1)CNCCC(C1CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CCNCc1ccco1)C
• InChI: InChI=1S/C20H35NO2.C2H2O4/c1-16(2)7-8-17(18-10-13-23-20(3,4)14-18)9-11-21-15-19-6-5-12-22-19;3-1(4)2(5)6/h5-6,12,16-18,21H,7-11,13-15H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: GBCJQLCAMTYNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl](furan-2-ylmethyl)amine; oxalic acid
• IUPAC Traditional name: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl](furan-2-ylmethyl)amine; oxalic acid

Database IDs

• PubChem SID: 164267448
• PubChem CID: 52994129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5103787
• LogD (pH = 7.4): 3.1141548
• Log P: 4.4297075
• Molar Refractivity: 96.2266 cm^3
• Polarizability: 38.15513 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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