[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]({[4-(propan-2-yloxy)phenyl]methyl})amine; oxalic acid

• ChemBase ID: 213352
• Molecular Formular: C27H45NO6
• Molecular Mass: 479.6493
• Monoisotopic Mass: 479.32468817
• SMILES: C(=O)(C(=O)O)O.C1(OCCC(C1)C(CCC(C)C)CCNCc1ccc(OC(C)C)cc1)(C)C
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CCNCc1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C25H43NO2.C2H2O4/c1-19(2)7-10-22(23-14-16-27-25(5,6)17-23)13-15-26-18-21-8-11-24(12-9-21)28-20(3)4;3-1(4)2(5)6/h8-9,11-12,19-20,22-23,26H,7,10,13-18H2,1-6H3;(H,3,4)(H,5,6)
• InChIKey: RIOTUYJXDMJXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]({[4-(propan-2-yloxy)phenyl]methyl})amine; oxalic acid
• IUPAC Traditional name: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(4-isopropoxyphenyl)methyl]amine; oxalic acid

Database IDs

• PubChem SID: 164269262
• PubChem CID: 52994183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.775314
• LogD (pH = 7.4): 3.5934849
• Log P: 5.9851727
• Molar Refractivity: 119.4663 cm^3
• Polarizability: 47.524258 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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