methyl 4-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanoylamino]butanoate

Systemtic Name: methyl 4-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanoylamino]butanoate Openeye Name: methyl 4-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate CAS Name: 4-[[2-[4-(3,4-dimethylphenyl)sulfonyl-1-piperazin-1-iumyl]-1-oxoethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate Traditional Name: 4-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butyric acid methyl ester Formula: C19H30N3O5S+ MolecularWeight: 412.5236

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NCCCC(=O)OC)C

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NCCCC(=O)OC)C

InChI

InChI=1S/C19H29N3O5S/c1-15-6-7-17(13-16(15)2)28(25,26)22-11-9-21(10-12-22)14-18(23)20-8-4-5-19(24)27-3/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,20,23)/p+1