2-[1-ethyl-3-(imidazol-1-ylmethyl)-2,3-dihydroindol-1-ium-1-yl]butanoic acid

Systemtic Name: 2-[1-ethyl-3-(imidazol-1-ylmethyl)-2,3-dihydroindol-1-ium-1-yl]butanoic acid Openeye Name: 2-[1-ethyl-3-(imidazol-1-ylmethyl)indolin-1-ium-1-yl]butanoic acid CAS Name: 2-[1-ethyl-3-(1-imidazolylmethyl)-2,3-dihydroindol-1-ium-1-yl]butanoic acid IUPAC Name: 2-[1-ethyl-3-(imidazol-1-ylmethyl)-2,3-dihydroindol-1-ium-1-yl]butanoic acid Traditional Name: 2-[1-ethyl-3-(imidazol-1-ylmethyl)indolin-1-ium-1-yl]butyric acid Formula: C18H24N3O2+ MolecularWeight: 314.40206

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O)[N+]1(CC(C2=CC=CC=C21)CN3C=CN=C3)CC

Isomeric SMILES

CCC(C(=O)O)[N+]1(CC(C2=CC=CC=C21)CN3C=CN=C3)CC

InChI

InChI=1S/C18H23N3O2/c1-3-16(18(22)23)21(4-2)12-14(11-20-10-9-19-13-20)15-7-5-6-8-17(15)21/h5-10,13-14,16H,3-4,11-12H2,1-2H3/p+1