4-[[4-(2-morpholin-4-ylsulfonyl-4-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(2-morpholin-4-ylsulfonyl-4-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(2-morpholinosulfonyl-4-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[2-(4-morpholinylsulfonyl)-4-nitrophenyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(2-morpholinosulfonyl-4-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C23H28N5O5S+ MolecularWeight: 486.56392

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)N3CCOCC3)CC4=CC=C(C=C4)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)N3CCOCC3)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C23H27N5O5S/c24-17-19-2-4-20(5-3-19)18-25-8-1-9-26(11-10-25)22-7-6-21(28(29)30)16-23(22)34(31,32)27-12-14-33-15-13-27/h2-7,16H,1,8-15,18H2/p+1