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

Systemtic Name: 4-[[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[4-(1-azepanylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C25H32N5O4S+ MolecularWeight: 498.61768

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCC[NH+](CC3)CC4=CC=C(C=C4)C#N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCC[NH+](CC3)CC4=CC=C(C=C4)C#N)[N+](=O)[O-]

InChI

InChI=1S/C25H31N5O4S/c26-19-21-6-8-22(9-7-21)20-27-12-5-13-28(17-16-27)24-11-10-23(18-25(24)30(31)32)35(33,34)29-14-3-1-2-4-15-29/h6-11,18H,1-5,12-17,20H2/p+1