2-[(2Z)-2-[[3-(4-acetamido-4-oxidanylidene-butyl)-5-cyano-1,3-benzoselenazol-3-ium-2-yl]methylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]ethanesulfonic acid

Systemtic Name: 2-[(2Z)-2-[[3-(4-acetamido-4-oxidanylidene-butyl)-5-cyano-1,3-benzoselenazol-3-ium-2-yl]methylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]ethanesulfonic acid Openeye Name: 2-[(2Z)-2-[[3-(4-acetamido-4-oxo-butyl)-5-cyano-1,3-benzoselenazol-3-ium-2-yl]methylene]-5,6-dimethyl-1,3-benzothiazol-3-yl]ethanesulfonic acid CAS Name: 2-[(2Z)-2-[[3-(4-acetamido-4-oxobutyl)-5-cyano-1,3-benzoselenazol-3-ium-2-yl]methylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]ethanesulfonic acid IUPAC Name: 2-[(2Z)-2-[[3-(4-acetamido-4-oxobutyl)-5-cyano-1,3-benzoselenazol-3-ium-2-yl]methylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]ethanesulfonic acid Traditional Name: 2-[(2Z)-2-[[3-(4-acetamido-4-keto-butyl)-5-cyano-1,3-benzoselenazol-3-ium-2-yl]methylene]-5,6-dimethyl-1,3-benzothiazol-3-yl]ethanesulfonic acid Formula: C26H27N4O5S2Se+ MolecularWeight: 618.60638

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)SC(=CC3=[N+](C4=C([Se]3)C=CC(=C4)C#N)CCCC(=O)NC(=O)C)N2CCS(=O)(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1C)S/C(=C\C3=[N+](C4=C([Se]3)C=CC(=C4)C#N)CCCC(=O)NC(=O)C)/N2CCS(=O)(=O)O

InChI

InChI=1S/C26H26N4O5S2Se/c1-16-11-20-22(12-17(16)2)36-25(29(20)9-10-37(33,34)35)14-26-30(8-4-5-24(32)28-18(3)31)21-13-19(15-27)6-7-23(21)38-26/h6-7,11-14H,4-5,8-10H2,1-3H3,(H-,28,31,32,33,34,35)/p+1