1-hexyl-1-(1-methylpiperidin-2-yl)indol-1-ium-3-carboxylate

Systemtic Name: 1-hexyl-1-(1-methylpiperidin-2-yl)indol-1-ium-3-carboxylate Openeye Name: 1-hexyl-1-(1-methyl-2-piperidyl)indol-1-ium-3-carboxylate CAS Name: 1-hexyl-1-(1-methyl-2-piperidinyl)-3-indol-1-iumcarboxylate IUPAC Name: 1-hexyl-1-(1-methylpiperidin-2-yl)indol-1-ium-3-carboxylate Traditional Name: 1-hexyl-1-(1-methyl-2-piperidyl)indol-1-ium-3-carboxylate Formula: C21H30N2O2 MolecularWeight: 342.4751

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC[N+]1(C=C(C2=CC=CC=C21)C(=O)[O-])C3CCCCN3C

Isomeric SMILES

CCCCCC[N+]1(C=C(C2=CC=CC=C21)C(=O)[O-])C3CCCCN3C

InChI

InChI=1S/C21H30N2O2/c1-3-4-5-10-15-23(20-13-8-9-14-22(20)2)16-18(21(24)25)17-11-6-7-12-19(17)23/h6-7,11-12,16,20H,3-5,8-10,13-15H2,1-2H3