1-sodio-3-(4-{2-[4-(3-sodiotriaza-1,2-dien-2-ium-1-yl)-2-sulfonatophenyl]ethenyl}-3-sulfonatophenyl)triaza-1,2-dien-2-ium hydrate

• ChemBase ID: 158520
• Molecular Formular: C14H10N6Na2O7S2
• Molecular Mass: 484.37474
• Monoisotopic Mass: 483.98477725
• SMILES: c1cc(c(cc1N=[N+]=N[Na])S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=[N+]=N[Na].O
• Canonical SMILES: [Na]N=[N+]=Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=[N+]=N[Na].O
• InChI: InChI=1S/C14H10N6O6S2.2Na.H2O/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26;;;/h1-8H,(H,21,22,23)(H,24,25,26);;;1H2/q;2*+1;/p-2
• InChIKey: GQDMQDHXOKHNMS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sodio-3-(4-{2-[4-(3-sodiotriaza-1,2-dien-2-ium-1-yl)-2-sulfonatophenyl]ethenyl}-3-sulfonatophenyl)triaza-1,2-dien-2-ium hydrate
• IUPAC Traditional name: 1-sodio-3-(4-{2-[4-(3-sodiotriaza-1,2-dien-2-ium-1-yl)-2-sulfonatophenyl]ethenyl}-3-sulfonatophenyl)triaza-1,2-dien-2-ium hydrate
• Synonyms: 4,4′-Diazido-2,2′-stilbenedisulfonic acid disodium salt hydrate; 4,4'-二叠氮-2,2'-芪二磺酸 二钠盐 水合物

Database IDs

• MDL Number: MFCD08457577
• PubChem SID: 162252656; 24862356
• PubChem CID: 71312652

CALCULATED PROPERTIES

• Acid pKa: -3.2209287
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -3.1047993
• LogD (pH = 7.4): -3.1048
• Log P: 1.4228
• Molar Refractivity: 107.6322 cm^3
• Polarizability: 41.087723 Å^3
• Polar Surface Area: 163.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-184 °C (dec.)

Safety Information

• European Hazard Symbols: Flammable (F)
• German water hazard class: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H228
• GHS Precautionary statements: P210

Product Information

• Purity: 97%
• Linear Formula: N3C6H3(SO3Na)CH=CHC6H3(N3)SO3Na · xH2O