methyl 3-(butanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate

Systemtic Name: methyl 3-(butanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-(butanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 4-(4-methyl-1-piperazin-4-iumyl)-3-(1-oxobutylamino)benzoic acid methyl ester IUPAC Name: methyl 3-(butanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-butyramido-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C17H26N3O3+ MolecularWeight: 320.40664

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H25N3O3/c1-4-5-16(21)18-14-12-13(17(22)23-3)6-7-15(14)20-10-8-19(2)9-11-20/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,21)/p+1