2-(2-methoxy-4-{3-methoxy-4-[4-(4-nitrophenyl)-5-phenyl-4H-1,2λ5,3,4-tetrazol-2-ylium-2-yl]phenyl}phenyl)-4-(4-nitrophenyl)-5-phenyl-4H-1,2λ5,3,4-tetrazol-2-ylium methanol hydrate dichloride

• ChemBase ID: 158756
• Molecular Formular: C41H36Cl2N10O8
• Molecular Mass: 867.69274
• Monoisotopic Mass: 866.20946352
• SMILES: CO.COc1cc(ccc1[n+]1nc(n(n1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1)c1ccc(c(c1)OC)[n+]1nc(n(n1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1.O.[Cl-].[Cl-]
• Canonical SMILES: COc1cc(ccc1[n+]1nc(n(n1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1)c1ccc(c(c1)OC)[n+]1nc(n(n1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1.OC.O.[Cl-].[Cl-]
• InChI: InChI=1S/C40H30N10O6.CH4O.2ClH.H2O/c1-55-37-25-29(13-23-35(37)47-41-39(27-9-5-3-6-10-27)45(43-47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-42-40(28-11-7-4-8-12-28)46(44-48)32-17-21-34(22-18-32)50(53)54;1-2;;;/h3-26H,1-2H3;2H,1H3;2*1H;1H2/q+2;;;;/p-2
• InChIKey: RAMYNPGXWWDCAB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-4-{3-methoxy-4-[4-(4-nitrophenyl)-5-phenyl-4H-1,2λ^5,3,4-tetrazol-2-ylium-2-yl]phenyl}phenyl)-4-(4-nitrophenyl)-5-phenyl-4H-1,2λ^5,3,4-tetrazol-2-ylium methanol hydrate dichloride
• IUPAC Traditional name: 2-(2-methoxy-4-{3-methoxy-4-[4-(4-nitrophenyl)-5-phenyl-1,2λ^5,3,4-tetrazol-2-ylium-2-yl]phenyl}phenyl)-4-(4-nitrophenyl)-5-phenyl-1,2λ^5,3,4-tetrazol-2-ylium methanol hydrate dichloride
• Synonyms: Nitrotetrazolium Blue chloride monohydrate

Database IDs

• MDL Number: MFCD00150013
• PubChem SID: 24897501; 162252892
• PubChem CID: 6364509

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 3.4396257
• LogD (pH = 7.4): 3.4396257
• Log P: 3.4396257
• Molar Refractivity: 272.4386 cm^3
• Polarizability: 82.26013 Å^3
• Polar Surface Area: 179.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 189 °C (dec.)(lit.)
• Absorption Wavelength: λmax 259 nm

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 20/21/22-39/23/24/25
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H370
• GHS Precautionary statements: P260-P305 + P351 + P338-P307 + P311

Product Information

• Impurities: <8 wt. % methanol
• Empirical Formula (Hill Notation): C40H30Cl2N10O6 · H2O · CH3OH

DETAILS

Sigma Aldrich - N15405

Packaging
1 g in glass bottle
100 mg in glass bottle
Application
Used in the detection of nucleic acid hybridization.1 Also used in the detection of ascorbate peroxidase activity in native gels by inhibition of reduction.2