2-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate

Systemtic Name: 2-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate Openeye Name: 2-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate CAS Name: 2-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate IUPAC Name: 2-[(2E)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate Traditional Name: 2-[(2E)-2-[(E)-3-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-ethyl-prop-2-enylidene]-5-methyl-1,3-benzoxazol-3-yl]ethanesulfonate Formula: C28H34N2O7S3 MolecularWeight: 606.77376

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=C(C(=C2)C)C)CCCCS(=O)(=O)O)C=C3N(C4=C(O3)C=CC(=C4)C)CCS(=O)(=O)[O-]

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=C(C(=C2)C)C)CCCCS(=O)(=O)O)/C=C/3\N(C4=C(O3)C=CC(=C4)C)CCS(=O)(=O)[O-]

InChI

InChI=1S/C28H34N2O7S3/c1-5-22(17-27-29(11-13-40(34,35)36)23-14-19(2)8-9-25(23)37-27)18-28-30(10-6-7-12-39(31,32)33)24-15-20(3)21(4)16-26(24)38-28/h8-9,14-18H,5-7,10-13H2,1-4H3,(H-,31,32,33,34,35,36)