methyl 4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: methyl 4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: methyl 4-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoic acid methyl ester Formula: C18H22N3O4S+ MolecularWeight: 376.44998

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=NC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=NC=C3

InChI

InChI=1S/C18H21N3O4S/c1-25-18(22)16-2-4-17(5-3-16)26(23,24)21-12-10-20(11-13-21)14-15-6-8-19-9-7-15/h2-9H,10-14H2,1H3/p+1