1-(phenylmethyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium

Systemtic Name: 1-(phenylmethyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium Openeye Name: 1-benzylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium CAS Name: 1-(phenylmethyl)sulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium IUPAC Name: 1-benzylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium Traditional Name: 1-benzylsulfonyl-4-(2,4,5-trimethoxybenzyl)piperazin-4-ium Formula: C21H29N2O5S+ MolecularWeight: 421.53036

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)OC)OC

Isomeric SMILES

COC1=CC(=C(C=C1C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)OC)OC

InChI

InChI=1S/C21H28N2O5S/c1-26-19-14-21(28-3)20(27-2)13-18(19)15-22-9-11-23(12-10-22)29(24,25)16-17-7-5-4-6-8-17/h4-8,13-14H,9-12,15-16H2,1-3H3/p+1