[2-[[4-[(2S)-butan-2-yl]phenyl]amino]-2-oxidanylidene-ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate

Systemtic Name: [2-[[4-[(2S)-butan-2-yl]phenyl]amino]-2-oxidanylidene-ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate Openeye Name: [2-[4-[(1S)-1-methylpropyl]anilino]-2-oxo-ethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate CAS Name: 2-(1-pyrrolidinyl)-3-pyridin-1-iumcarboxylic acid [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate Traditional Name: 2-pyrrolidinopyridin-1-ium-3-carboxylic acid [2-keto-2-[4-[(1S)-1-methylpropyl]anilino]ethyl] ester Formula: C22H28N3O3+ MolecularWeight: 382.47602

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)NC(=O)COC(=O)C2=C([NH+]=CC=C2)N3CCCC3

Isomeric SMILES

CC[C@H](C)C1=CC=C(C=C1)NC(=O)COC(=O)C2=C([NH+]=CC=C2)N3CCCC3

InChI

InChI=1S/C22H27N3O3/c1-3-16(2)17-8-10-18(11-9-17)24-20(26)15-28-22(27)19-7-6-12-23-21(19)25-13-4-5-14-25/h6-12,16H,3-5,13-15H2,1-2H3,(H,24,26)/p+1/t16-/m0/s1