4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium

• ChemBase ID: 2018
• Molecular Formular: C34H36N5O2+
• Molecular Mass: 546.68194
• Monoisotopic Mass: 546.28690042
• SMILES: C[N+](C)(C)c1ccc(CNC(=O)c2cc3c(ccc(OCc4ccccc4)c3)n2Cc2cccc(c2)C(=N)N)cc1
• Canonical SMILES: O=C(c1cc2c(n1Cc1cccc(c1)C(=N)N)ccc(c2)OCc1ccccc1)NCc1ccc(cc1)[N+](C)(C)C
• InChI: InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
• InChIKey: UFKJQTGPBFWMGT-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium
• IUPAC Traditional name: 4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium
• Synonyms: [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium

Database IDs

• PubChem SID: 160965473; 46507131
• PubChem CID: 446978

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7336035
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1294222
• LogD (pH = 7.4): -1.1205343
• Log P: 1.2859222
• Molar Refractivity: 187.4886 cm^3
• Polarizability: 63.970966 Å^3
• Polar Surface Area: 93.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 1.21
• LOG S: -6.46
• Solubility (Water): 2.00e-04 g/l

DETAILS

DrugBank - DB02269

Drug information: experimental