2-[5-butyl-1-(2-imidazol-1-ylethyl)-2,3-dihydroindol-1-ium-1-yl]propanoic acid

Systemtic Name: 2-[5-butyl-1-(2-imidazol-1-ylethyl)-2,3-dihydroindol-1-ium-1-yl]propanoic acid Openeye Name: 2-[5-butyl-1-(2-imidazol-1-ylethyl)indolin-1-ium-1-yl]propanoic acid CAS Name: 2-[5-butyl-1-[2-(1-imidazolyl)ethyl]-2,3-dihydroindol-1-ium-1-yl]propanoic acid IUPAC Name: 2-[5-butyl-1-(2-imidazol-1-ylethyl)-2,3-dihydroindol-1-ium-1-yl]propanoic acid Traditional Name: 2-[5-butyl-1-(2-imidazol-1-ylethyl)indolin-1-ium-1-yl]propionic acid Formula: C20H28N3O2+ MolecularWeight: 342.45522

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=C(C=C1)[N+](CC2)(CCN3C=CN=C3)C(C)C(=O)O

Isomeric SMILES

CCCCC1=CC2=C(C=C1)[N+](CC2)(CCN3C=CN=C3)C(C)C(=O)O

InChI

InChI=1S/C20H27N3O2/c1-3-4-5-17-6-7-19-18(14-17)8-12-23(19,16(2)20(24)25)13-11-22-10-9-21-15-22/h6-7,9-10,14-16H,3-5,8,11-13H2,1-2H3/p+1