2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-3-(3-ethoxy-3-oxidanylidene-propyl)-1-ethyl-piperidin-1-ium-1-yl]propanoic acid

Systemtic Name: 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-3-(3-ethoxy-3-oxidanylidene-propyl)-1-ethyl-piperidin-1-ium-1-yl]propanoic acid Openeye Name: 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-3-(3-ethoxy-3-oxo-propyl)-1-ethyl-piperidin-1-ium-1-yl]propanoic acid CAS Name: 2-[4-[4-(4-carbamimidoylphenyl)-1-piperazinyl]-3-(3-ethoxy-3-oxopropyl)-1-ethyl-1-piperidin-1-iumyl]propanoic acid IUPAC Name: 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-3-(3-ethoxy-3-oxopropyl)-1-ethylpiperidin-1-ium-1-yl]propanoic acid Traditional Name: 2-[4-[4-(4-amidinophenyl)piperazino]-3-(3-ethoxy-3-keto-propyl)-1-ethyl-piperidin-1-ium-1-yl]propionic acid Formula: C26H42N5O4+ MolecularWeight: 488.64278

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(CCC(C(C1)CCC(=O)OCC)N2CCN(CC2)C3=CC=C(C=C3)C(=N)N)C(C)C(=O)O

Isomeric SMILES

CC[N+]1(CCC(C(C1)CCC(=O)OCC)N2CCN(CC2)C3=CC=C(C=C3)C(=N)N)C(C)C(=O)O

InChI

InChI=1S/C26H41N5O4/c1-4-31(19(3)26(33)34)17-12-23(21(18-31)8-11-24(32)35-5-2)30-15-13-29(14-16-30)22-9-6-20(7-10-22)25(27)28/h6-7,9-10,19,21,23H,4-5,8,11-18H2,1-3H3,(H3-,27,28,33,34)/p+1