Benzothiazolium, 6-methoxy-3-methyl-2-(3-methyl-3-(4-nitrophenyl)-1-triazenyl)-, sulfate (2:1)

Base Information

• Chemical Name: Benzothiazolium, 6-methoxy-3-methyl-2-(3-methyl-3-(4-nitrophenyl)-1-triazenyl)-, sulfate (2:1)
• CAS No.: 89923-58-0
• Molecular Formula: C32H32N10O10S3
• Molecular Weight: 812.85248
• European Community (EC) Number: 289-548-1
• DSSTox Substance ID: DTXSID8072950
• Mol file: 89923-58-0.mol

Synonyms:89923-58-0;Benzothiazolium, 6-methoxy-3-methyl-2-(3-methyl-3-(4-nitrophenyl)-1-triazenyl)-, sulfate (2:1);Benzothiazolium, 6-methoxy-3-methyl-2-[3-methyl-3-(4-nitrophenyl)-1-triazenyl]-, sulfate (2:1);DTXSID8072950

Chemical Property of Benzothiazolium, 6-methoxy-3-methyl-2-(3-methyl-3-(4-nitrophenyl)-1-triazenyl)-, sulfate (2:1)

Chemical Property:

• PSA: 194.53000
• LogP: 4.94870
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 8
• Exact Mass: 812.14650078
• Heavy Atom Count: 55
• Complexity: 557

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NN(C)C3=CC=C(C=C3)[N+](=O)[O-].C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NN(C)C3=CC=C(C=C3)[N+](=O)[O-].[O-]S(=O)(=O)[O-]
• Isomeric SMILES: C[N+]1=C(SC2=C1C=CC(=C2)OC)/N=N/N(C3=CC=C(C=C3)[N+](=O)[O-])C.C[N+]1=C(SC2=C1C=CC(=C2)OC)/N=N/N(C3=CC=C(C=C3)[N+](=O)[O-])C.[O-]S(=O)(=O)[O-]

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