2-[3-(ethoxycarbonylamino)-2-(iminomethyl)-2-phenyl-1-piperazin-1-yl-piperidin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[3-(ethoxycarbonylamino)-2-(iminomethyl)-2-phenyl-1-piperazin-1-yl-piperidin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[3-(ethoxycarbonylamino)-2-methanimidoyl-2-phenyl-1-piperazin-1-yl-piperidin-1-ium-1-yl]acetic acid CAS Name: 2-[3-(ethoxycarbonylamino)-2-methanimidoyl-2-phenyl-1-(1-piperazinyl)-1-piperidin-1-iumyl]acetic acid IUPAC Name: 2-[3-(ethoxycarbonylamino)-2-methanimidoyl-2-phenyl-1-piperazin-1-ylpiperidin-1-ium-1-yl]acetic acid Traditional Name: 2-[3-(carbethoxyamino)-2-formimidoyl-2-phenyl-1-piperazino-piperidin-1-ium-1-yl]acetic acid Formula: C21H32N5O4+ MolecularWeight: 418.50988

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)NC1CCC[N+](C1(C=N)C2=CC=CC=C2)(CC(=O)O)N3CCNCC3

Isomeric SMILES

CCOC(=O)NC1CCC[N+](C1(C=N)C2=CC=CC=C2)(CC(=O)O)N3CCNCC3

InChI

InChI=1S/C21H31N5O4/c1-2-30-20(29)24-18-9-6-14-26(15-19(27)28,25-12-10-23-11-13-25)21(18,16-22)17-7-4-3-5-8-17/h3-5,7-8,16,18,22-23H,2,6,9-15H2,1H3,(H-,24,27,28,29)/p+1