2-[(3E)-3-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylidene]-1-ethyl-2-oxidanylidene-indol-1-ium-1-yl]ethanoate

Systemtic Name: 2-[(3E)-3-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylidene]-1-ethyl-2-oxidanylidene-indol-1-ium-1-yl]ethanoate Openeye Name: 2-[(3E)-3-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylene]-1-ethyl-2-oxo-indolin-1-ium-1-yl]acetate CAS Name: 2-[(3E)-3-[[2-butyl-3-[(4-carboxyphenyl)methyl]-4-imidazolyl]methylidene]-1-ethyl-2-oxo-1-indol-1-iumyl]acetate IUPAC Name: 2-[(3E)-3-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylidene]-1-ethyl-2-oxoindol-1-ium-1-yl]acetate Traditional Name: 2-[(3E)-3-[[2-butyl-3-(4-carboxybenzyl)imidazol-4-yl]methylene]-1-ethyl-2-keto-indolin-1-ium-1-yl]acetate Formula: C28H29N3O5 MolecularWeight: 487.54696

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C3C4=CC=CC=C4[N+](C3=O)(CC)CC(=O)[O-]

Isomeric SMILES

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C/3\C4=CC=CC=C4[N+](C3=O)(CC)CC(=O)[O-]

InChI

InChI=1S/C28H29N3O5/c1-3-5-10-25-29-16-21(30(25)17-19-11-13-20(14-12-19)28(35)36)15-23-22-8-6-7-9-24(22)31(4-2,27(23)34)18-26(32)33/h6-9,11-16H,3-5,10,17-18H2,1-2H3,(H-,32,33,35,36)/b23-15+