methyl 4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]ethanoylamino]butanoate

Systemtic Name: methyl 4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]ethanoylamino]butanoate Openeye Name: methyl 4-[[2-(4-indan-5-ylsulfonylpiperazin-1-ium-1-yl)acetyl]amino]butanoate CAS Name: 4-[[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]acetyl]amino]butanoate Traditional Name: 4-[[2-(4-indan-5-ylsulfonylpiperazin-1-ium-1-yl)acetyl]amino]butyric acid methyl ester Formula: C20H30N3O5S+ MolecularWeight: 424.5343

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC3=C(CCC3)C=C2

Isomeric SMILES

COC(=O)CCCNC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC3=C(CCC3)C=C2

InChI

InChI=1S/C20H29N3O5S/c1-28-20(25)6-3-9-21-19(24)15-22-10-12-23(13-11-22)29(26,27)18-8-7-16-4-2-5-17(16)14-18/h7-8,14H,2-6,9-13,15H2,1H3,(H,21,24)/p+1