(3S)-1-[2-[(3-azanyl-4-ethyl-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: (3S)-1-[2-[(3-azanyl-4-ethyl-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: (3S)-1-[2-(3-amino-4-ethyl-anilino)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(3-amino-4-ethylanilino)-2-oxoethyl]-3-piperidin-1-iumcarboxylate IUPAC Name: (3S)-1-[2-(3-amino-4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(3-amino-4-ethyl-anilino)-2-keto-ethyl]piperidin-1-ium-3-carboxylate Formula: C16H23N3O3 MolecularWeight: 305.37212

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=C(C=C1)NC(=O)C[NH+]2CCCC(C2)C(=O)[O-])N

Isomeric SMILES

CCC1=C(C=C(C=C1)NC(=O)C[NH+]2CCC[C@@H](C2)C(=O)[O-])N

InChI

InChI=1S/C16H23N3O3/c1-2-11-5-6-13(8-14(11)17)18-15(20)10-19-7-3-4-12(9-19)16(21)22/h5-6,8,12H,2-4,7,9-10,17H2,1H3,(H,18,20)(H,21,22)/t12-/m0/s1