9,10-dimethoxy-2,4-diphenyl-6H,7H-5λ5-[1λ5]pyrido[2,1-a]isoquinolin-5-ylium perchlorate

• ChemBase ID: 210865
• Molecular Formular: C27H24ClNO6
• Molecular Mass: 493.93556
• Monoisotopic Mass: 493.12921517
• SMILES: [n+]12c(c3c(cc(c(c3)OC)OC)CC2)cc(cc1c1ccccc1)c1ccccc1.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.COc1cc2c(cc1OC)CC[n+]1c2cc(cc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H24NO2.ClHO4/c1-29-26-17-21-13-14-28-24(20-11-7-4-8-12-20)15-22(19-9-5-3-6-10-19)16-25(28)23(21)18-27(26)30-2;2-1(3,4)5/h3-12,15-18H,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: GTSDCCDBUAAPNI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-2,4-diphenyl-6H,7H-5λ^5-[1λ^5]pyrido[2,1-a]isoquinolin-5-ylium perchlorate
• IUPAC Traditional name: 9,10-dimethoxy-2,4-diphenyl-6H,7H-5λ^5-[1λ^5]pyrido[2,1-a]isoquinolin-5-ylium perchlorate

Database IDs

• PubChem SID: 164266775
• PubChem CID: 2854964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3184294
• LogD (pH = 7.4): 1.3184294
• Log P: 1.3184294
• Molar Refractivity: 121.4561 cm^3
• Polarizability: 50.660355 Å^3
• Polar Surface Area: 22.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: ClO4-
• Classification: Rare Derivatives of Natural Compounds