methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(hexanoylamino)benzoate

Systemtic Name: methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(hexanoylamino)benzoate Openeye Name: methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(hexanoylamino)benzoate CAS Name: 4-(4-ethyl-1-piperazin-4-iumyl)-3-(1-oxohexylamino)benzoic acid methyl ester IUPAC Name: methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(hexanoylamino)benzoate Traditional Name: 3-(caproylamino)-4-(4-ethylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C20H32N3O3+ MolecularWeight: 362.48638

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)NC1=C(C=CC(=C1)C(=O)OC)N2CC[NH+](CC2)CC

Isomeric SMILES

CCCCCC(=O)NC1=C(C=CC(=C1)C(=O)OC)N2CC[NH+](CC2)CC

InChI

InChI=1S/C20H31N3O3/c1-4-6-7-8-19(24)21-17-15-16(20(25)26-3)9-10-18(17)23-13-11-22(5-2)12-14-23/h9-10,15H,4-8,11-14H2,1-3H3,(H,21,24)/p+1