methyl 4-[2-[4-[2-(butylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 4-[2-[4-[2-(butylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 4-[[2-[4-[2-(butylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]acetyl]amino]benzoate CAS Name: 4-[[2-[4-[2-(butylamino)-2-oxoethyl]-1-piperazin-4-iumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[4-[2-(butylamino)-2-keto-ethyl]piperazin-4-ium-1-yl]acetyl]amino]benzoic acid methyl ester Formula: C20H31N4O4+ MolecularWeight: 391.48454

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)C[NH+]1CCN(CC1)CC(=O)NC2=CC=C(C=C2)C(=O)OC

Isomeric SMILES

CCCCNC(=O)C[NH+]1CCN(CC1)CC(=O)NC2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C20H30N4O4/c1-3-4-9-21-18(25)14-23-10-12-24(13-11-23)15-19(26)22-17-7-5-16(6-8-17)20(27)28-2/h5-8H,3-4,9-15H2,1-2H3,(H,21,25)(H,22,26)/p+1