1,5,5-trimethyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]; oxalic acid

• ChemBase ID: 189198
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: N1C(c2c(C(CC31CCCCC3)(C)C)cccc2)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CC1NC2(CCCCC2)CC(c2c1cccc2)(C)C
• InChI: InChI=1S/C18H27N.C2H2O4/c1-14-15-9-5-6-10-16(15)17(2,3)13-18(19-14)11-7-4-8-12-18;3-1(4)2(5)6/h5-6,9-10,14,19H,4,7-8,11-13H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: ATVMIAQQUCJIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,5-trimethyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]; oxalic acid
• IUPAC Traditional name: 1,5,5-trimethyl-2,4-dihydro-1H-spiro[2-benzazepine-3,1'-cyclohexane]; oxalic acid

Database IDs

• PubChem SID: 164245108
• PubChem CID: 52993643

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5106574
• LogD (pH = 7.4): 1.9537728
• Log P: 4.7427325
• Molar Refractivity: 81.5629 cm^3
• Polarizability: 32.490826 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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