3-[(2Z)-5-methanoyl-2-[(2E)-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-5-methanoyl-2-[(2E)-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-5-formyl-2-[(2E)-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-5-formyl-2-[(2E)-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-5-formyl-2-[(2E)-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-2-[(E)-2-ethyl-3-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-formyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Formula: C27H31N2O8S4+ MolecularWeight: 639.80364

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)OC)CCCS(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)C=O)CCCS(=O)(=O)O

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)OC)CCCS(=O)(=O)O)/C=C\3/N(C4=C(S3)C=CC(=C4)C=O)CCCS(=O)(=O)O

InChI

InChI=1S/C27H30N2O8S4/c1-3-19(15-26-28(10-4-12-40(31,32)33)22-14-20(18-30)6-8-24(22)38-26)16-27-29(11-5-13-41(34,35)36)23-17-21(37-2)7-9-25(23)39-27/h6-9,14-18H,3-5,10-13H2,1-2H3,(H-,31,32,33,34,35,36)/p+1