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

Systemtic Name: 2-[1-(2-imidazol-1-ylethyl)-5-pentyl-2,3-dihydroindol-1-ium-1-yl]propanoic acid Openeye Name: 2-[1-(2-imidazol-1-ylethyl)-5-pentyl-indolin-1-ium-1-yl]propanoic acid CAS Name: 2-[1-[2-(1-imidazolyl)ethyl]-5-pentyl-2,3-dihydroindol-1-ium-1-yl]propanoic acid IUPAC Name: 2-[1-(2-imidazol-1-ylethyl)-5-pentyl-2,3-dihydroindol-1-ium-1-yl]propanoic acid Traditional Name: 2-[5-amyl-1-(2-imidazol-1-ylethyl)indolin-1-ium-1-yl]propionic acid Formula: C21H30N3O2+ MolecularWeight: 356.4818

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC2=C(C=C1)[N+](CC2)(CCN3C=CN=C3)C(C)C(=O)O

Isomeric SMILES

CCCCCC1=CC2=C(C=C1)[N+](CC2)(CCN3C=CN=C3)C(C)C(=O)O

InChI

InChI=1S/C21H29N3O2/c1-3-4-5-6-18-7-8-20-19(15-18)9-13-24(20,17(2)21(25)26)14-12-23-11-10-22-16-23/h7-8,10-11,15-17H,3-6,9,12-14H2,1-2H3/p+1