methyl 4-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: methyl 4-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: methyl 4-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(2-methoxy-5-methylphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-(2-methoxy-5-methyl-benzyl)piperazin-4-ium-1-yl]sulfonylbenzoic acid methyl ester Formula: C21H27N2O5S+ MolecularWeight: 419.51448

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C21H26N2O5S/c1-16-4-9-20(27-2)18(14-16)15-22-10-12-23(13-11-22)29(25,26)19-7-5-17(6-8-19)21(24)28-3/h4-9,14H,10-13,15H2,1-3H3/p+1