3-[(S)-azepan-1-ium-1-yl-(1-tert-butyl-1,2,3,4-tetrazol-5-yl)methyl]benzenecarbonitrile

Systemtic Name: 3-[(S)-azepan-1-ium-1-yl-(1-tert-butyl-1,2,3,4-tetrazol-5-yl)methyl]benzenecarbonitrile Openeye Name: 3-[(S)-azepan-1-ium-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile CAS Name: 3-[(S)-1-azepan-1-iumyl-(1-tert-butyl-5-tetrazolyl)methyl]benzonitrile IUPAC Name: 3-[(S)-azepan-1-ium-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile Traditional Name: 3-[(S)-azepan-1-ium-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile Formula: C19H27N6+ MolecularWeight: 339.45788

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N1C(=NN=N1)C(C2=CC=CC(=C2)C#N)[NH+]3CCCCCC3

Isomeric SMILES

CC(C)(C)N1C(=NN=N1)[C@H](C2=CC=CC(=C2)C#N)[NH+]3CCCCCC3

InChI

InChI=1S/C19H26N6/c1-19(2,3)25-18(21-22-23-25)17(24-11-6-4-5-7-12-24)16-10-8-9-15(13-16)14-20/h8-10,13,17H,4-7,11-12H2,1-3H3/p+1/t17-/m0/s1