2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-5-nitro-benzenecarbonitrile

Systemtic Name: 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-5-nitro-benzenecarbonitrile Openeye Name: 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-5-nitro-benzonitrile CAS Name: 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-5-nitrobenzonitrile IUPAC Name: 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-5-nitrobenzonitrile Traditional Name: 2-[4-(4-chlorobenzyl)-1,4-diazepan-4-ium-1-yl]-5-nitro-benzonitrile Formula: C19H20ClN4O2+ MolecularWeight: 371.8407

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C#N)CC3=CC=C(C=C3)Cl

Isomeric SMILES

C1C[NH+](CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C#N)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H19ClN4O2/c20-17-4-2-15(3-5-17)14-22-8-1-9-23(11-10-22)19-7-6-18(24(25)26)12-16(19)13-21/h2-7,12H,1,8-11,14H2/p+1