methyl 2-[1,3-bis(phenylmethyl)benzimidazol-2-ylidene]-3-(1-ethylpyridin-1-ium-4-yl)-3-oxidanylidene-propanoate iodide

Systemtic Name: methyl 2-[1,3-bis(phenylmethyl)benzimidazol-2-ylidene]-3-(1-ethylpyridin-1-ium-4-yl)-3-oxidanylidene-propanoate iodide Openeye Name: methyl 2-(1,3-dibenzylbenzimidazol-2-ylidene)-3-(1-ethylpyridin-1-ium-4-yl)-3-oxo-propanoate iodide CAS Name: 2-[1,3-bis(phenylmethyl)-2-benzimidazolylidene]-3-(1-ethyl-4-pyridin-1-iumyl)-3-oxopropanoic acid methyl ester iodide IUPAC Name: methyl 2-(1,3-dibenzylbenzimidazol-2-ylidene)-3-(1-ethylpyridin-1-ium-4-yl)-3-oxopropanoate iodide Traditional Name: 2-(1,3-dibenzylbenzimidazol-2-ylidene)-3-(1-ethylpyridin-1-ium-4-yl)-3-keto-propionic acid methyl ester iodide Formula: C32H30IN3O3 MolecularWeight: 631.50337

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CC=C(C=C1)C(=O)C(=C2N(C3=CC=CC=C3N2CC4=CC=CC=C4)CC5=CC=CC=C5)C(=O)OC.[I-]

Isomeric SMILES

CC[N+]1=CC=C(C=C1)C(=O)C(=C2N(C3=CC=CC=C3N2CC4=CC=CC=C4)CC5=CC=CC=C5)C(=O)OC.[I-]

InChI

InChI=1S/C32H30N3O3.HI/c1-3-33-20-18-26(19-21-33)30(36)29(32(37)38-2)31-34(22-24-12-6-4-7-13-24)27-16-10-11-17-28(27)35(31)23-25-14-8-5-9-15-25;/h4-21H,3,22-23H2,1-2H3;1H/q+1;/p-1