3,8-diamino-6-phenyl-5-[6-(1-{2-[(1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}-1H-1,2,3-triazol-4-yl)hexyl]phenanthridin-5-ium

• ChemBase ID: 1978
• Molecular Formular: C42H45N8+
• Molecular Mass: 661.8603
• Monoisotopic Mass: 661.37671848
• SMILES: Nc1ccc2c(c1)c(c1ccccc1)[n+](CCCCCCc1cn(CCNc3c4CCCCc4nc4c3cccc4)nn1)c1c2ccc(N)c1
• Canonical SMILES: Nc1ccc2c(c1)[n+](CCCCCCc1nnn(c1)CCNc1c3CCCCc3nc3c1cccc3)c(c1c2ccc(c1)N)c1ccccc1
• InChI: InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1
• InChIKey: NAARZDJZGYBXKL-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-diamino-6-phenyl-5-[6-(1-{2-[(1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}-1H-1,2,3-triazol-4-yl)hexyl]phenanthridin-5-ium
• IUPAC Traditional name: 3,8-diamino-6-phenyl-5-(6-{1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl}hexyl)phenanthridin-5-ium
• Synonyms: 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium

Database IDs

• PubChem SID: 46505020; 160965433
• PubChem CID: 5289507

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3985121
• LogD (pH = 7.4): 1.869137
• Log P: 3.2005672
• Molar Refractivity: 217.1196 cm^3
• Polarizability: 82.020004 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.66
• LOG S: -6.37
• Solubility (Water): 2.97e-04 g/l

DETAILS

DrugBank - DB02226

Drug information: experimental