[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(4-ethoxy-3-methoxyphenyl)methyl]amine; oxalic acid

• ChemBase ID: 211041
• Molecular Formular: C27H45NO7
• Molecular Mass: 495.6487
• Monoisotopic Mass: 495.31960279
• SMILES: C(=O)(C(=O)O)O.c1(c(ccc(c1)CNCCC(C1CC(OCC1)(C)C)CCC(C)C)OCC)OC
• Canonical SMILES: OC(=O)C(=O)O.CCOc1ccc(cc1OC)CNCCC(C1CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C25H43NO3.C2H2O4/c1-7-28-23-11-9-20(16-24(23)27-6)18-26-14-12-21(10-8-19(2)3)22-13-15-29-25(4,5)17-22;3-1(4)2(5)6/h9,11,16,19,21-22,26H,7-8,10,12-15,17-18H2,1-6H3;(H,3,4)(H,5,6)
• InChIKey: OWMXNIIKRYTHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266951
• PubChem CID: 52994115

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.212716
• LogD (pH = 7.4): 3.1416247
• Log P: 5.4109263
• Molar Refractivity: 121.5107 cm^3
• Polarizability: 48.175404 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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