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

Systemtic Name: 4-[(S)-azepan-1-ium-1-yl-(1-phenethyl-1,2,3,4-tetrazol-5-yl)methyl]benzenecarbonitrile Openeye Name: 4-[(S)-azepan-1-ium-1-yl-(1-phenethyltetrazol-5-yl)methyl]benzonitrile CAS Name: 4-[(S)-1-azepan-1-iumyl-(1-phenethyl-5-tetrazolyl)methyl]benzonitrile IUPAC Name: 4-[(S)-azepan-1-ium-1-yl-(1-phenethyltetrazol-5-yl)methyl]benzonitrile Traditional Name: 4-[(S)-azepan-1-ium-1-yl-(1-phenethyltetrazol-5-yl)methyl]benzonitrile Formula: C23H27N6+ MolecularWeight: 387.50068

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)C(C2=CC=C(C=C2)C#N)C3=NN=NN3CCC4=CC=CC=C4

Isomeric SMILES

C1CCC[NH+](CC1)[C@@H](C2=CC=C(C=C2)C#N)C3=NN=NN3CCC4=CC=CC=C4

InChI

InChI=1S/C23H26N6/c24-18-20-10-12-21(13-11-20)22(28-15-6-1-2-7-16-28)23-25-26-27-29(23)17-14-19-8-4-3-5-9-19/h3-5,8-13,22H,1-2,6-7,14-17H2/p+1/t22-/m0/s1