2-[4-(4-carbamimidoylphenyl)-3-(2-carboxyethyl)-1-piperazin-1-yl-piperidin-1-ium-1-yl]propanoic acid

Systemtic Name: 2-[4-(4-carbamimidoylphenyl)-3-(2-carboxyethyl)-1-piperazin-1-yl-piperidin-1-ium-1-yl]propanoic acid Openeye Name: 2-[4-(4-carbamimidoylphenyl)-3-(2-carboxyethyl)-1-piperazin-1-yl-piperidin-1-ium-1-yl]propanoic acid CAS Name: 2-[4-(4-carbamimidoylphenyl)-3-(2-carboxyethyl)-1-(1-piperazinyl)-1-piperidin-1-iumyl]propanoic acid IUPAC Name: 2-[4-(4-carbamimidoylphenyl)-3-(2-carboxyethyl)-1-piperazin-1-ylpiperidin-1-ium-1-yl]propanoic acid Traditional Name: 2-[4-(4-amidinophenyl)-3-(2-carboxyethyl)-1-piperazino-piperidin-1-ium-1-yl]propionic acid Formula: C22H34N5O4+ MolecularWeight: 432.53646

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)[N+]1(CCC(C(C1)CCC(=O)O)C2=CC=C(C=C2)C(=N)N)N3CCNCC3

Isomeric SMILES

CC(C(=O)O)[N+]1(CCC(C(C1)CCC(=O)O)C2=CC=C(C=C2)C(=N)N)N3CCNCC3

InChI

InChI=1S/C22H33N5O4/c1-15(22(30)31)27(26-11-9-25-10-12-26)13-8-19(18(14-27)6-7-20(28)29)16-2-4-17(5-3-16)21(23)24/h2-5,15,18-19,25H,6-14H2,1H3,(H4-,23,24,28,29,30,31)/p+1