[(2R,4S,5S)-1,2,5-trimethylpiperidin-1-ium-4-yl] 4-butoxybenzoate

Systemtic Name: [(2R,4S,5S)-1,2,5-trimethylpiperidin-1-ium-4-yl] 4-butoxybenzoate Openeye Name: [(2R,4S,5S)-1,2,5-trimethylpiperidin-1-ium-4-yl] 4-butoxybenzoate CAS Name: 4-butoxybenzoic acid [(2R,4S,5S)-1,2,5-trimethyl-4-piperidin-1-iumyl] ester IUPAC Name: [(2R,4S,5S)-1,2,5-trimethylpiperidin-1-ium-4-yl] 4-butoxybenzoate Traditional Name: 4-butoxybenzoic acid [(2R,4S,5S)-1,2,5-trimethylpiperidin-1-ium-4-yl] ester Formula: C19H30NO3+ MolecularWeight: 320.4464

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)OC2CC([NH+](CC2C)C)C

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)O[C@H]2C[C@H]([NH+](C[C@@H]2C)C)C

InChI

InChI=1S/C19H29NO3/c1-5-6-11-22-17-9-7-16(8-10-17)19(21)23-18-12-15(3)20(4)13-14(18)2/h7-10,14-15,18H,5-6,11-13H2,1-4H3/p+1/t14-,15+,18-/m0/s1