methyl 4-[[4-[5-(3-methylbutanoylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[4-[5-(3-methylbutanoylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[4-[5-(3-methylbutanoylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[4-[5-[(3-methyl-1-oxobutyl)amino]-1-pyrazolyl]-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[5-(3-methylbutanoylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[4-[5-(isovalerylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C22H31N4O3+ MolecularWeight: 399.50654

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=NN1C2CC[NH+](CC2)CC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC(C)CC(=O)NC1=CC=NN1C2CC[NH+](CC2)CC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C22H30N4O3/c1-16(2)14-21(27)24-20-8-11-23-26(20)19-9-12-25(13-10-19)15-17-4-6-18(7-5-17)22(28)29-3/h4-8,11,16,19H,9-10,12-15H2,1-3H3,(H,24,27)/p+1