[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(2E)-3-phenylprop-2-en-1-yl]amine; oxalic acid

• ChemBase ID: 212215
• Molecular Formular: C26H41NO5
• Molecular Mass: 447.60744
• Monoisotopic Mass: 447.29847342
• SMILES: C(=O)(C(=O)O)O.C1(OCCC(C1)C(CCC(C)C)CCNC/C=C/c1ccccc1)(C)C
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CCNC/C=C/c1ccccc1)C
• InChI: InChI=1S/C24H39NO.C2H2O4/c1-20(2)12-13-22(23-15-18-26-24(3,4)19-23)14-17-25-16-8-11-21-9-6-5-7-10-21;3-1(4)2(5)6/h5-11,20,22-23,25H,12-19H2,1-4H3;(H,3,4)(H,5,6)/b11-8+
• InChIKey: YZHKCJRWONHZPX-YGCVIUNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(2E)-3-phenylprop-2-en-1-yl]amine; oxalic acid
• IUPAC Traditional name: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(2E)-3-phenylprop-2-en-1-yl]amine; oxalic acid

Database IDs

• PubChem SID: 164268125
• PubChem CID: 52994148

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.7890773
• LogD (pH = 7.4): 3.7783375
• Log P: 5.979377
• Molar Refractivity: 114.1543 cm^3
• Polarizability: 44.888786 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Product Information

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