4-[(2E)-3-(4-carbamimidoylphenyl)triaz-2-en-1-yl]benzene-1-carboximidamide

• ChemBase ID: 3267
• Molecular Formular: C14H15N7
• Molecular Mass: 281.3158
• Monoisotopic Mass: 281.13889352
• SMILES: c1(ccc(cc1)C(=N)N)N/N=N/c1ccc(cc1)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(cc1)N/N=N/c1ccc(cc1)C(=N)N
• InChI: InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)
• InChIKey: XNYZHCFCZNMTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(4-carbamimidoylphenyl)triaz-2-en-1-yl]benzene-1-carboximidamide
• IUPAC Traditional name: diminazene
• Brand Name: Azidin; Berenil; Ganasag; Pirocide
• Synonyms: Diminazene aceturate; Diminazine; Diminazine aceturate; 4,4'-(1-Triazene-1,3-diyl)bis-benzenecarboximidamide; 4,4'-(Diazoamino)benzamidine; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE; Diminazene

Database IDs

• CAS Number: 536-71-0
• PubChem SID: 46504758; 160966709
• PubChem CID: 2354

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.96403
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.0676029
• LogD (pH = 7.4): -3.0398734
• Log P: 1.7629521
• Molar Refractivity: 108.7283 cm^3
• Polarizability: 30.101603 Å^3
• Polar Surface Area: 136.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.09
• LOG S: -3.44
• Solubility (Water): 1.02e-01 g/l

DETAILS

DrugBank - DB03608

• Drug Groups: experimental
• Description: An effective trypanocidal agent.
• External Links: Wikipedia