2-[1-(2-imidazol-1-ylethyl)-4,6-dimethyl-5-pentoxy-2,3-dihydroindol-1-ium-1-yl]propanoic acid

Systemtic Name: 2-[1-(2-imidazol-1-ylethyl)-4,6-dimethyl-5-pentoxy-2,3-dihydroindol-1-ium-1-yl]propanoic acid Openeye Name: 2-[1-(2-imidazol-1-ylethyl)-4,6-dimethyl-5-pentoxy-indolin-1-ium-1-yl]propanoic acid CAS Name: 2-[1-[2-(1-imidazolyl)ethyl]-4,6-dimethyl-5-pentoxy-2,3-dihydroindol-1-ium-1-yl]propanoic acid IUPAC Name: 2-[1-(2-imidazol-1-ylethyl)-4,6-dimethyl-5-pentoxy-2,3-dihydroindol-1-ium-1-yl]propanoic acid Traditional Name: 2-[5-amoxy-1-(2-imidazol-1-ylethyl)-4,6-dimethyl-indolin-1-ium-1-yl]propionic acid Formula: C23H34N3O3+ MolecularWeight: 400.53436

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=C(C2=C(C=C1C)[N+](CC2)(CCN3C=CN=C3)C(C)C(=O)O)C

Isomeric SMILES

CCCCCOC1=C(C2=C(C=C1C)[N+](CC2)(CCN3C=CN=C3)C(C)C(=O)O)C

InChI

InChI=1S/C23H33N3O3/c1-5-6-7-14-29-22-17(2)15-21-20(18(22)3)8-12-26(21,19(4)23(27)28)13-11-25-10-9-24-16-25/h9-10,15-16,19H,5-8,11-14H2,1-4H3/p+1