2-[[3-(dimethylaminomethyl)-5-nonyl-2-oxidanyl-phenyl]methyl-methyl-amino]ethanesulfonic acid

Systemtic Name: 2-[[3-(dimethylaminomethyl)-5-nonyl-2-oxidanyl-phenyl]methyl-methyl-amino]ethanesulfonic acid Openeye Name: 2-[[3-(dimethylaminomethyl)-2-hydroxy-5-nonyl-phenyl]methyl-methyl-amino]ethanesulfonic acid CAS Name: 2-[[3-(dimethylaminomethyl)-2-hydroxy-5-nonylphenyl]methyl-methylamino]ethanesulfonic acid IUPAC Name: 2-[[3-(dimethylaminomethyl)-2-hydroxy-5-nonylphenyl]methyl-methylamino]ethanesulfonic acid Traditional Name: 2-[[3-(dimethylaminomethyl)-2-hydroxy-5-nonyl-benzyl]-methyl-amino]ethanesulfonic acid Formula: C22H40N2O4S MolecularWeight: 428.629

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC(=C(C(=C1)CN(C)CCS(=O)(=O)O)O)CN(C)C

Isomeric SMILES

CCCCCCCCCC1=CC(=C(C(=C1)CN(C)CCS(=O)(=O)O)O)CN(C)C

InChI

InChI=1S/C22H40N2O4S/c1-5-6-7-8-9-10-11-12-19-15-20(17-23(2)3)22(25)21(16-19)18-24(4)13-14-29(26,27)28/h15-16,25H,5-14,17-18H2,1-4H3,(H,26,27,28)