2,15-dimethyl-14-(6-methylheptan-2-yl)-N-phenyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-amine

• ChemBase ID: 112304
• Molecular Formular: C33H51N
• Molecular Mass: 461.76474
• Monoisotopic Mass: 461.40215064
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)Nc1ccccc1
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)Nc1ccccc1)C)C
• InChI: InChI=1S/C33H51N/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-25-22-27(34-26-12-7-6-8-13-26)18-20-32(25,4)31(28)19-21-33(29,30)5/h6-8,12-14,23-24,27-31,34H,9-11,15-22H2,1-5H3
• InChIKey: QLUKVXBTMCXYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)-N-phenyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-amine
• IUPAC Traditional name: 2,15-dimethyl-14-(6-methylheptan-2-yl)-N-phenyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-amine
• Synonyms: CHOLESTERYL ANILINE

Database IDs

• CAS Number: 7510-04-5
• PubChem SID: 162097231
• PubChem CID: 347370

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 9.006792
• LogD (pH = 7.4): 9.076524
• Log P: 9.07749
• Molar Refractivity: 148.607 cm^3
• Polarizability: 58.159374 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05223434

MP Biomedicals Rare Chemical collection