(2H-1,3-benzodioxol-5-ylmethyl)[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]amine; oxalic acid

• ChemBase ID: 190949
• Molecular Formular: C28H37NO7
• Molecular Mass: 499.59588
• Monoisotopic Mass: 499.25700253
• SMILES: C(=O)(C(=O)O)O.c12c(OCO1)ccc(c2)CNCCCC(C1CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: CC1(C)OCCC(C1)C(Cc1ccccc1)CCCNCc1ccc2c(c1)OCO2.OC(=O)C(=O)O
• InChI: InChI=1S/C26H35NO3.C2H2O4/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24;3-1(4)2(5)6/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: LBUSPDDHVJRJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]amine; oxalic acid
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]amine; oxalic acid

Database IDs

• PubChem SID: 164246859
• PubChem CID: 52993709

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2025685
• LogD (pH = 7.4): 3.1771417
• Log P: 5.394911
• Molar Refractivity: 120.548 cm^3
• Polarizability: 47.754234 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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