4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitro-benzamide

Systemtic Name: 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitro-benzamide Openeye Name: 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitro-benzamide CAS Name: 4-[(4-bromophenyl)thio]-N-[3-(4-morpholin-4-iumyl)propyl]-3-nitrobenzamide IUPAC Name: 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide Traditional Name: 4-[(4-bromophenyl)thio]-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitro-benzamide Formula: C20H23BrN3O4S+ MolecularWeight: 481.38332

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1CCCNC(=O)C2=CC(=C(C=C2)SC3=CC=C(C=C3)Br)[N+](=O)[O-]

Isomeric SMILES

C1COCC[NH+]1CCCNC(=O)C2=CC(=C(C=C2)SC3=CC=C(C=C3)Br)[N+](=O)[O-]

InChI

InChI=1S/C20H22BrN3O4S/c21-16-3-5-17(6-4-16)29-19-7-2-15(14-18(19)24(26)27)20(25)22-8-1-9-23-10-12-28-13-11-23/h2-7,14H,1,8-13H2,(H,22,25)/p+1