N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methyl-4-nitro-aniline sulfate

Systemtic Name: N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methyl-4-nitro-aniline sulfate Openeye Name: N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)azo]-N-methyl-4-nitro-aniline sulfate CAS Name: N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)azo]-N-methyl-4-nitroaniline sulfate IUPAC Name: N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methyl-4-nitroaniline sulfate Traditional Name: [(E)-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)azo]-methyl-(4-nitrophenyl)amine sulfate Formula: C32H32N10O10S3 MolecularWeight: 812.85248

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Descriptors Computed from Structure

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-]

InChI

InChI=1S/2C16H16N5O3S.H2O4S/c2*1-19-14-9-8-13(24-3)10-15(14)25-16(19)17-18-20(2)11-4-6-12(7-5-11)21(22)23;1-5(2,3)4/h2*4-10H,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2