2-hexyl-3-pentylbenzo[h]quinoline

• ChemBase ID: 181254
• Molecular Formular: C24H31N
• Molecular Mass: 333.50964
• Monoisotopic Mass: 333.24565
• SMILES: n1c2c(cc(c1CCCCCC)CCCCC)ccc1c2cccc1
• Canonical SMILES: CCCCCCc1nc2c(cc1CCCCC)ccc1c2cccc1
• InChI: InChI=1S/C24H31N/c1-3-5-7-9-15-23-20(13-8-6-4-2)18-21-17-16-19-12-10-11-14-22(19)24(21)25-23/h10-12,14,16-18H,3-9,13,15H2,1-2H3
• InChIKey: ICTJTJLQPIDRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexyl-3-pentylbenzo[h]quinoline
• IUPAC Traditional name: 2-hexyl-3-pentylbenzo[h]quinoline

Database IDs

• PubChem SID: 164237164
• PubChem CID: 1755753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.9898486
• LogD (pH = 7.4): 8.021831
• Log P: 8.022254
• Molar Refractivity: 107.4971 cm^3
• Polarizability: 44.859104 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds