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

Systemtic Name: tert-butyl 4-(3-cyano-6-pyrazin-4-ium-2-yl-pyridin-2-yl)-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-(3-cyano-6-pyrazin-4-ium-2-yl-2-pyridyl)-1,4-diazepane-1-carboxylate CAS Name: 4-[3-cyano-6-(2-pyrazin-4-iumyl)-2-pyridinyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(3-cyano-6-pyrazin-4-ium-2-ylpyridin-2-yl)-1,4-diazepane-1-carboxylate Traditional Name: 4-(3-cyano-6-pyrazin-4-ium-2-yl-2-pyridyl)-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C20H25N6O2+ MolecularWeight: 381.4515

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N6O2/c1-20(2,3)28-19(27)26-10-4-9-25(11-12-26)18-15(13-21)5-6-16(24-18)17-14-22-7-8-23-17/h5-8,14H,4,9-12H2,1-3H3/p+1