N-(2,4-dimethylphenyl)-3-nitro-4-[3-(pyridin-1-ium-2-ylamino)propylamino]benzenesulfonamide

Systemtic Name: N-(2,4-dimethylphenyl)-3-nitro-4-[3-(pyridin-1-ium-2-ylamino)propylamino]benzenesulfonamide Openeye Name: N-(2,4-dimethylphenyl)-3-nitro-4-[3-(pyridin-1-ium-2-ylamino)propylamino]benzenesulfonamide CAS Name: N-(2,4-dimethylphenyl)-3-nitro-4-[3-(2-pyridin-1-iumylamino)propylamino]benzenesulfonamide IUPAC Name: N-(2,4-dimethylphenyl)-3-nitro-4-[3-(pyridin-1-ium-2-ylamino)propylamino]benzenesulfonamide Traditional Name: N-(2,4-dimethylphenyl)-3-nitro-4-[3-(pyridin-1-ium-2-ylamino)propylamino]benzenesulfonamide Formula: C22H26N5O4S+ MolecularWeight: 456.53794

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC(=C(C=C2)NCCCNC3=CC=CC=[NH+]3)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC(=C(C=C2)NCCCNC3=CC=CC=[NH+]3)[N+](=O)[O-])C

InChI

InChI=1S/C22H25N5O4S/c1-16-7-9-19(17(2)14-16)26-32(30,31)18-8-10-20(21(15-18)27(28)29)23-12-5-13-25-22-6-3-4-11-24-22/h3-4,6-11,14-15,23,26H,5,12-13H2,1-2H3,(H,24,25)/p+1