3-[2-[2-(3-methyl-1-phenyl-5-piperidin-1-ium-1-ylidene-pyrazol-4-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[2-(3-methyl-1-phenyl-5-piperidin-1-ium-1-ylidene-pyrazol-4-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[2-(3-methyl-1-phenyl-5-piperidin-1-ium-1-ylidene-pyrazol-4-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[2-[2-[3-methyl-1-phenyl-5-(1-piperidin-1-iumylidene)-4-pyrazolylidene]ethylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[2-(3-methyl-1-phenyl-5-piperidin-1-ium-1-ylidenepyrazol-4-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[2-(3-methyl-1-phenyl-5-piperidin-1-ium-1-ylidene-2-pyrazolin-4-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C27H30N4O3S2 MolecularWeight: 522.6821

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=[N+]2CCCCC2)C1=CC=C3N(C4=CC=CC=C4S3)CCCS(=O)(=O)[O-])C5=CC=CC=C5

Isomeric SMILES

CC1=NN(C(=[N+]2CCCCC2)C1=CC=C3N(C4=CC=CC=C4S3)CCCS(=O)(=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C27H30N4O3S2/c1-21-23(27(29-17-8-3-9-18-29)31(28-21)22-11-4-2-5-12-22)15-16-26-30(19-10-20-36(32,33)34)24-13-6-7-14-25(24)35-26/h2,4-7,11-16H,3,8-10,17-20H2,1H3