2-[1-(imidazol-1-ylmethyl)-5-pentoxy-2,3-dihydroindol-1-ium-1-yl]butanoate

Systemtic Name: 2-[1-(imidazol-1-ylmethyl)-5-pentoxy-2,3-dihydroindol-1-ium-1-yl]butanoate Openeye Name: 2-[1-(imidazol-1-ylmethyl)-5-pentoxy-indolin-1-ium-1-yl]butanoate CAS Name: 2-[1-(1-imidazolylmethyl)-5-pentoxy-2,3-dihydroindol-1-ium-1-yl]butanoate IUPAC Name: 2-[1-(imidazol-1-ylmethyl)-5-pentoxy-2,3-dihydroindol-1-ium-1-yl]butanoate Traditional Name: 2-[5-amoxy-1-(imidazol-1-ylmethyl)indolin-1-ium-1-yl]butyrate Formula: C21H29N3O3 MolecularWeight: 371.47326

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=CC2=C(C=C1)[N+](CC2)(CN3C=CN=C3)C(CC)C(=O)[O-]

Isomeric SMILES

CCCCCOC1=CC2=C(C=C1)[N+](CC2)(CN3C=CN=C3)C(CC)C(=O)[O-]

InChI

InChI=1S/C21H29N3O3/c1-3-5-6-13-27-18-7-8-20-17(14-18)9-12-24(20,19(4-2)21(25)26)16-23-11-10-22-15-23/h7-8,10-11,14-15,19H,3-6,9,12-13,16H2,1-2H3