4-[[4-[(2S)-2-(4-nitrophenyl)sulfanylpropanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[(2S)-2-(4-nitrophenyl)sulfanylpropanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[(2S)-2-(4-nitrophenyl)sulfanylpropanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(2S)-2-[(4-nitrophenyl)thio]-1-oxopropyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-[(2S)-2-(4-nitrophenyl)sulfanylpropanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[(2S)-2-[(4-nitrophenyl)thio]propanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C22H25N4O3S+ MolecularWeight: 425.5239

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCC[NH+](CC1)CC2=CC=C(C=C2)C#N)SC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)N1CCC[NH+](CC1)CC2=CC=C(C=C2)C#N)SC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H24N4O3S/c1-17(30-21-9-7-20(8-10-21)26(28)29)22(27)25-12-2-11-24(13-14-25)16-19-5-3-18(15-23)4-6-19/h3-10,17H,2,11-14,16H2,1H3/p+1/t17-/m0/s1