[3,5-dimethyl-2-(morpholin-4-ium-4-ylmethyl)phenyl] 2-nitrobenzenesulfonate

Systemtic Name: [3,5-dimethyl-2-(morpholin-4-ium-4-ylmethyl)phenyl] 2-nitrobenzenesulfonate Openeye Name: [3,5-dimethyl-2-(morpholin-4-ium-4-ylmethyl)phenyl] 2-nitrobenzenesulfonate CAS Name: 2-nitrobenzenesulfonic acid [3,5-dimethyl-2-(4-morpholin-4-iumylmethyl)phenyl] ester IUPAC Name: [3,5-dimethyl-2-(morpholin-4-ium-4-ylmethyl)phenyl] 2-nitrobenzenesulfonate Traditional Name: 2-nitrobenzenesulfonic acid [3,5-dimethyl-2-(morpholin-4-ium-4-ylmethyl)phenyl] ester Formula: C19H23N2O6S+ MolecularWeight: 407.46072

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)OS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C[NH+]3CCOCC3)C

Isomeric SMILES

CC1=CC(=C(C(=C1)OS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C[NH+]3CCOCC3)C

InChI

InChI=1S/C19H22N2O6S/c1-14-11-15(2)16(13-20-7-9-26-10-8-20)18(12-14)27-28(24,25)19-6-4-3-5-17(19)21(22)23/h3-6,11-12H,7-10,13H2,1-2H3/p+1