3-(4-aminophenyl)-3-phenyltriaz-1-yn-2-ium hydrogen sulfate

• ChemBase ID: 109286
• Molecular Formular: C12H12N4O4S
• Molecular Mass: 308.31308
• Monoisotopic Mass: 308.05792588
• SMILES: OS(=O)(=O)[O-].Nc1ccc(cc1)N([N+]#N)c1ccccc1
• Canonical SMILES: [O-]S(=O)(=O)O.N#[N+]N(c1ccccc1)c1ccc(cc1)N
• InChI: InChI=1S/C12H11N4.H2O4S/c13-10-6-8-12(9-7-10)16(15-14)11-4-2-1-3-5-11;1-5(2,3)4/h1-9H,13H2;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: ZDFXNAAINYYPJZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-3-phenyltriaz-1-yn-2-ium hydrogen sulfate
• IUPAC Traditional name: 3-(4-aminophenyl)-3-phenyltriaz-1-yn-2-ium hydrogensulfate
• Synonyms: p-AMINODIPHENYLAMINE DIAZONIUM SULFATE

Database IDs

• PubChem SID: 162106260
• PubChem CID: 21917478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.510371
• LogD (pH = 7.4): 2.5106225
• Log P: 2.5106258
• Molar Refractivity: 94.9937 cm^3
• Polarizability: 23.554495 Å^3
• Polar Surface Area: 57.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210467

MP Biomedicals Rare Chemical collection