3-[2-[(E,3E)-3-[2'-(2-azaniumylethylcarbamoyl)-5-methyl-spiro[1,3-benzothiazol-3-ium-3,1'-azinan-1-ium]-2-ylidene]-2-methyl-prop-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(E,3E)-3-[2'-(2-azaniumylethylcarbamoyl)-5-methyl-spiro[1,3-benzothiazol-3-ium-3,1'-azinan-1-ium]-2-ylidene]-2-methyl-prop-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E,3E)-3-[2'-(2-azaniumylethylcarbamoyl)-5-methyl-spiro[1,3-benzothiazol-3-ium-3,1'-azinan-1-ium]-2-ylidene]-2-methyl-prop-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(E,3E)-3-[2'-[(2-ammonioethylamino)-oxomethyl]-5-methyl-2-spiro[1,3-benzothiazol-3-ium-3,1'-azinan-1-ium]ylidene]-2-methylprop-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(E,3E)-3-[2'-(2-azaniumylethylcarbamoyl)-5-methylspiro[1,3-benzothiazol-3-ium-3,1'-azinan-1-ium]-2-ylidene]-2-methylprop-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E,3E)-3-[2'-(2-ammonioethylcarbamoyl)-5-methyl-spiro[1,3-benzothiazol-3-ium-3,1'-azinan-1-ium]-2-ylidene]-2-methyl-prop-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C31H40N4O4S3+2 MolecularWeight: 628.8687

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)[O-])C=C(C)C=C3[N+]4(CCCCC4C(=O)NCC[NH3+])C5=C(S3)C=CC(=C5)C

Isomeric SMILES

CC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)[O-])/C=C(\C)/C=C/3\[N+]4(CCCCC4C(=O)NCC[NH3+])C5=C(S3)C=CC(=C5)C

InChI

InChI=1S/C31H38N4O4S3/c1-21-8-10-27-24(17-21)34(14-6-16-42(37,38)39)29(40-27)19-23(3)20-30-35(26-18-22(2)9-11-28(26)41-30)15-5-4-7-25(35)31(36)33-13-12-32/h8-11,17-20,25H,4-7,12-16,32H2,1-3H3/p+2/b23-19+,30-20+