2-[4-(4-carbamimidoylphenyl)-3-oxidanylidene-1-piperazin-1-yl-piperidin-1-ium-1-yl]ethanoate

Systemtic Name: 2-[4-(4-carbamimidoylphenyl)-3-oxidanylidene-1-piperazin-1-yl-piperidin-1-ium-1-yl]ethanoate Openeye Name: 2-[4-(4-carbamimidoylphenyl)-3-oxo-1-piperazin-1-yl-piperidin-1-ium-1-yl]acetate CAS Name: 2-[4-(4-carbamimidoylphenyl)-3-oxo-1-(1-piperazinyl)-1-piperidin-1-iumyl]acetate IUPAC Name: 2-[4-(4-carbamimidoylphenyl)-3-oxo-1-piperazin-1-ylpiperidin-1-ium-1-yl]acetate Traditional Name: 2-[4-(4-amidinophenyl)-3-keto-1-piperazino-piperidin-1-ium-1-yl]acetate Formula: C18H25N5O3 MolecularWeight: 359.4228

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](CC(=O)C1C2=CC=C(C=C2)C(=N)N)(CC(=O)[O-])N3CCNCC3

Isomeric SMILES

C1C[N+](CC(=O)C1C2=CC=C(C=C2)C(=N)N)(CC(=O)[O-])N3CCNCC3

InChI

InChI=1S/C18H25N5O3/c19-18(20)14-3-1-13(2-4-14)15-5-10-23(11-16(15)24,12-17(25)26)22-8-6-21-7-9-22/h1-4,15,21H,5-12H2,(H3-,19,20,25,26)