2-[ethyl-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]phenyl]amino]ethanol sulfate

Systemtic Name: 2-[ethyl-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]phenyl]amino]ethanol sulfate Openeye Name: 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)azo]anilino]ethanol sulfate CAS Name: 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)azo]anilino]ethanol sulfate IUPAC Name: 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethanol sulfate Traditional Name: 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)azo]anilino]ethanol sulfate Formula: C38H46N8O8S3 MolecularWeight: 839.01564

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CCO)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C.CCN(CCO)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CCN(CCO)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C.CCN(CCO)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C19H23N4O2S.H2O4S/c2*1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;1-5(2,3)4/h2*5-10,13,24H,4,11-12H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2