tert-butyl 4-(3-cyano-6-pyridin-1-ium-3-yl-pyridin-2-yl)-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-(3-cyano-6-pyridin-1-ium-3-yl-pyridin-2-yl)-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-(3-cyano-6-pyridin-1-ium-3-yl-2-pyridyl)-1,4-diazepane-1-carboxylate CAS Name: 4-[3-cyano-6-(3-pyridin-1-iumyl)-2-pyridinyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(3-cyano-6-pyridin-1-ium-3-ylpyridin-2-yl)-1,4-diazepane-1-carboxylate Traditional Name: 4-(3-cyano-6-pyridin-1-ium-3-yl-2-pyridyl)-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C21H26N5O2+ MolecularWeight: 380.46344

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=C(C=CC(=N2)C3=C[NH+]=CC=C3)C#N

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=C(C=CC(=N2)C3=C[NH+]=CC=C3)C#N

InChI

InChI=1S/C21H25N5O2/c1-21(2,3)28-20(27)26-11-5-10-25(12-13-26)19-16(14-22)7-8-18(24-19)17-6-4-9-23-15-17/h4,6-9,15H,5,10-13H2,1-3H3/p+1