(2S,5S)-7-methyl-5-phenyl-5,6-dihydro-2H-1,4-diazepin-1-ium-2,3-dicarbonitrile

Systemtic Name: (2S,5S)-7-methyl-5-phenyl-5,6-dihydro-2H-1,4-diazepin-1-ium-2,3-dicarbonitrile Openeye Name: (2S,5S)-7-methyl-5-phenyl-5,6-dihydro-2H-1,4-diazepin-1-ium-2,3-dicarbonitrile CAS Name: (2S,5S)-7-methyl-5-phenyl-5,6-dihydro-2H-1,4-diazepin-1-ium-2,3-dicarbonitrile IUPAC Name: (2S,5S)-7-methyl-5-phenyl-5,6-dihydro-2H-1,4-diazepin-1-ium-2,3-dicarbonitrile Traditional Name: (2S,5S)-7-methyl-5-phenyl-5,6-dihydro-2H-1,4-diazepin-1-ium-2,3-dicarbonitrile Formula: C14H13N4+ MolecularWeight: 237.27982

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[NH+]C(C(=NC(C1)C2=CC=CC=C2)C#N)C#N

Isomeric SMILES

CC1=[NH+][C@@H](C(=N[C@@H](C1)C2=CC=CC=C2)C#N)C#N

InChI

InChI=1S/C14H12N4/c1-10-7-12(11-5-3-2-4-6-11)18-14(9-16)13(8-15)17-10/h2-6,12-13H,7H2,1H3/p+1/t12-,13+/m0/s1