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

Systemtic Name: methyl 3-(3-methylbutanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-(3-methylbutanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[(3-methyl-1-oxobutyl)amino]-4-(4-methyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-(3-methylbutanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-(isovalerylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C18H28N3O3+ MolecularWeight: 334.43322

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H27N3O3/c1-13(2)11-17(22)19-15-12-14(18(23)24-4)5-6-16(15)21-9-7-20(3)8-10-21/h5-6,12-13H,7-11H2,1-4H3,(H,19,22)/p+1