3-[butyl-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]phenyl]amino]propanenitrile ethanoate

Systemtic Name: 3-[butyl-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]phenyl]amino]propanenitrile ethanoate Openeye Name: 3-[N-butyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)azo]anilino]propanenitrile acetate CAS Name: 3-[N-butyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)azo]anilino]propanenitrile acetate IUPAC Name: 3-[N-butyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile acetate Traditional Name: 3-[N-butyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)azo]anilino]propionitrile acetate Formula: C24H29N5O3S MolecularWeight: 467.58376

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN(CCC#N)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C.CC(=O)[O-]

Isomeric SMILES

CCCCN(CCC#N)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C.CC(=O)[O-]

InChI

InChI=1S/C22H26N5OS.C2H4O2/c1-4-5-14-27(15-6-13-23)18-9-7-17(8-10-18)24-25-22-26(2)20-12-11-19(28-3)16-21(20)29-22;1-2(3)4/h7-12,16H,4-6,14-15H2,1-3H3;1H3,(H,3,4)/q+1;/p-1