4-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]butane-1-sulfonate

Systemtic Name: 4-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]butane-1-sulfonate Openeye Name: 4-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]butane-1-sulfonate CAS Name: 4-[4-(2,3-dimethylphenyl)-1-piperazin-1-iumyl]-1-butanesulfonate IUPAC Name: 4-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]butane-1-sulfonate Traditional Name: 4-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]butane-1-sulfonate Formula: C16H26N2O3S MolecularWeight: 326.45424

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CCCCS(=O)(=O)[O-])C

Isomeric SMILES

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CCCCS(=O)(=O)[O-])C

InChI

InChI=1S/C16H26N2O3S/c1-14-6-5-7-16(15(14)2)18-11-9-17(10-12-18)8-3-4-13-22(19,20)21/h5-7H,3-4,8-13H2,1-2H3,(H,19,20,21)