4-[4-[1-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-en-2-yl]-5-methyl-3-oxidanylidene-2-phenyl-pyrazol-1-yl]butane-1-sulfonate

Systemtic Name: 4-[4-[1-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-en-2-yl]-5-methyl-3-oxidanylidene-2-phenyl-pyrazol-1-yl]butane-1-sulfonate Openeye Name: 4-[4-[2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]vinyl]-5-methyl-3-oxo-2-phenyl-pyrazol-1-yl]butane-1-sulfonate CAS Name: 4-[4-[1-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-en-2-yl]-5-methyl-3-oxo-2-phenyl-1-pyrazolyl]-1-butanesulfonate IUPAC Name: 4-[4-[1-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-en-2-yl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]butane-1-sulfonate Traditional Name: 4-[3-keto-4-[2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)methyl]vinyl]-5-methyl-2-phenyl-3-pyrazolin-1-yl]butane-1-sulfonate Formula: C35H36N4O6S3 MolecularWeight: 704.87854

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1CCCCS(=O)(=O)[O-])C2=CC=CC=C2)C(=CC3=[N+](C4=C(S3)C=C(C=C4)OC)C)C=C5N(C6=C(S5)C=C(C=C6)OC)C

Isomeric SMILES

CC1=C(C(=O)N(N1CCCCS(=O)(=O)[O-])C2=CC=CC=C2)C(=CC3=[N+](C4=C(S3)C=C(C=C4)OC)C)C=C5N(C6=C(S5)C=C(C=C6)OC)C

InChI

InChI=1S/C35H36N4O6S3/c1-23-34(35(40)39(25-11-7-6-8-12-25)38(23)17-9-10-18-48(41,42)43)24(19-32-36(2)28-15-13-26(44-4)21-30(28)46-32)20-33-37(3)29-16-14-27(45-5)22-31(29)47-33/h6-8,11-16,19-22H,9-10,17-18H2,1-5H3