1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-ethoxyphenyl)amino]-2-(3-methylbenzimidazol-3-ium-1-yl)-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-ethoxyphenyl)amino]-2-(3-methylbenzimidazol-3-ium-1-yl)-3-sulfanyl-prop-2-en-1-one Openeye Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(3-methylbenzimidazol-3-ium-1-yl)-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-3-mercapto-2-(3-methyl-1-benzimidazol-3-iumyl)-2-propen-1-one IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(3-methylbenzimidazol-3-ium-1-yl)-3-sulfanylprop-2-en-1-one Traditional Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-mercapto-2-(3-methylbenzimidazol-3-ium-1-yl)-3-(o-phenetidino)prop-2-en-1-one Formula: C27H26N3O4S+ MolecularWeight: 488.57804

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1NC(=C(C(=O)C2=CC3=C(C=C2)OCCO3)N4C=[N+](C5=CC=CC=C54)C)S

Isomeric SMILES

CCOC1=CC=CC=C1NC(=C(C(=O)C2=CC3=C(C=C2)OCCO3)N4C=[N+](C5=CC=CC=C54)C)S

InChI

InChI=1S/C27H25N3O4S/c1-3-32-22-11-7-4-8-19(22)28-27(35)25(30-17-29(2)20-9-5-6-10-21(20)30)26(31)18-12-13-23-24(16-18)34-15-14-33-23/h4-13,16-17H,3,14-15H2,1-2H3,(H-,28,31,35)/p+1