N-tert-butyl-2-[4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-(1-phenyltetrazol-5-yl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-(1-phenyl-5-tetrazolyl)-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-(1-phenyltetrazol-5-yl)-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-(1-phenyltetrazol-5-yl)-1,4-diazepan-1-ium-1-yl]acetamide Formula: C18H28N7O+ MolecularWeight: 358.46122

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C2=NN=NN2C3=CC=CC=C3

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C2=NN=NN2C3=CC=CC=C3

InChI

InChI=1S/C18H27N7O/c1-18(2,3)19-16(26)14-23-10-7-11-24(13-12-23)17-20-21-22-25(17)15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,19,26)/p+1