4-[(2E)-5-chloranyl-6-cyano-3-ethyl-2-[(E)-3-[3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonic acid

Systemtic Name: 4-[(2E)-5-chloranyl-6-cyano-3-ethyl-2-[(E)-3-[3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonic acid Openeye Name: 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(E)-3-[3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonic acid CAS Name: 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(E)-3-[3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-benzimidazolyl]-1-butanesulfonic acid IUPAC Name: 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(E)-3-[3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonic acid Traditional Name: 4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(E)-3-[3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonic acid Formula: C28H32ClN4O7S2+ MolecularWeight: 636.15928

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=C(C(=C2)Cl)C#N)N(C1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCS(=O)(=O)O)CCCCS(=O)(=O)O

Isomeric SMILES

CCN\1C2=C(C=C(C(=C2)Cl)C#N)N(/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CCCCS(=O)(=O)O)CCCCS(=O)(=O)O

InChI

InChI=1S/C28H31ClN4O7S2/c1-2-31-25-19-22(29)21(20-30)18-24(25)32(14-5-7-16-41(34,35)36)27(31)12-9-13-28-33(15-6-8-17-42(37,38)39)23-10-3-4-11-26(23)40-28/h3-4,9-13,18-19H,2,5-8,14-17H2,1H3,(H-,34,35,36,37,38,39)/p+1