N-(2,4-dimethylphenyl)-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitro-benzenesulfonamide

Systemtic Name: N-(2,4-dimethylphenyl)-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitro-benzenesulfonamide Openeye Name: N-(2,4-dimethylphenyl)-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitro-benzenesulfonamide CAS Name: N-(2,4-dimethylphenyl)-4-[3-(4-morpholin-4-iumyl)propylamino]-3-nitrobenzenesulfonamide IUPAC Name: N-(2,4-dimethylphenyl)-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzenesulfonamide Traditional Name: N-(2,4-dimethylphenyl)-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitro-benzenesulfonamide Formula: C21H29N4O5S+ MolecularWeight: 449.54376

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N4O5S/c1-16-4-6-19(17(2)14-16)23-31(28,29)18-5-7-20(21(15-18)25(26)27)22-8-3-9-24-10-12-30-13-11-24/h4-7,14-15,22-23H,3,8-13H2,1-2H3/p+1