phenyl 2-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate

Systemtic Name: phenyl 2-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate Openeye Name: phenyl 2-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate CAS Name: 2-[4-[(2-methoxy-5-methylphenyl)methyl]-1-piperazine-1,4-diiumyl]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate Traditional Name: 2-[4-(2-methoxy-5-methyl-benzyl)piperazine-1,4-diium-1-yl]ethanesulfonic acid phenyl ester Formula: C21H30N2O4S+2 MolecularWeight: 406.5389

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)C[NH+]2CC[NH+](CC2)CCS(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CC1=CC(=C(C=C1)OC)C[NH+]2CC[NH+](CC2)CCS(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C21H28N2O4S/c1-18-8-9-21(26-2)19(16-18)17-23-12-10-22(11-13-23)14-15-28(24,25)27-20-6-4-3-5-7-20/h3-9,16H,10-15,17H2,1-2H3/p+2