methyl 3-[2-methyl-1-(3-oxidanylidene-3-phenylmethoxy-propyl)-3-(pyridin-3-ylmethyl)indol-1-ium-1-yl]propanoate

Systemtic Name: methyl 3-[2-methyl-1-(3-oxidanylidene-3-phenylmethoxy-propyl)-3-(pyridin-3-ylmethyl)indol-1-ium-1-yl]propanoate Openeye Name: methyl 3-[1-(3-benzyloxy-3-oxo-propyl)-2-methyl-3-(3-pyridylmethyl)indol-1-ium-1-yl]propanoate CAS Name: 3-[2-methyl-1-(3-oxo-3-phenylmethoxypropyl)-3-(3-pyridinylmethyl)-1-indol-1-iumyl]propanoic acid methyl ester IUPAC Name: methyl 3-[2-methyl-1-(3-oxo-3-phenylmethoxypropyl)-3-(pyridin-3-ylmethyl)indol-1-ium-1-yl]propanoate Traditional Name: 3-[1-(3-benzoxy-3-keto-propyl)-2-methyl-3-(3-pyridylmethyl)indol-1-ium-1-yl]propionic acid methyl ester Formula: C29H31N2O4+ MolecularWeight: 471.56744

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC=CC=C2[N+]1(CCC(=O)OC)CCC(=O)OCC3=CC=CC=C3)CC4=CN=CC=C4

Isomeric SMILES

CC1=C(C2=CC=CC=C2[N+]1(CCC(=O)OC)CCC(=O)OCC3=CC=CC=C3)CC4=CN=CC=C4

InChI

InChI=1S/C29H31N2O4/c1-22-26(19-24-11-8-16-30-20-24)25-12-6-7-13-27(25)31(22,17-14-28(32)34-2)18-15-29(33)35-21-23-9-4-3-5-10-23/h3-13,16,20H,14-15,17-19,21H2,1-2H3/q+1