2-[4-[[5-tert-butyl-2,3-bis(oxidanyl)phenyl]methyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile

Systemtic Name: 2-[4-[[5-tert-butyl-2,3-bis(oxidanyl)phenyl]methyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile Openeye Name: 2-[4-[(5-tert-butyl-2,3-dihydroxy-phenyl)methyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile CAS Name: 2-[4-[(5-tert-butyl-2,3-dihydroxyphenyl)methyl]-1-piperazin-4-iumyl]-3-pyridinecarbonitrile IUPAC Name: 2-[4-[(5-tert-butyl-2,3-dihydroxyphenyl)methyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile Traditional Name: 2-[4-(5-tert-butyl-2,3-dihydroxy-benzyl)piperazin-4-ium-1-yl]nicotinonitrile Formula: C21H27N4O2+ MolecularWeight: 367.46468

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C(=C1)O)O)C[NH+]2CCN(CC2)C3=C(C=CC=N3)C#N

Isomeric SMILES

CC(C)(C)C1=CC(=C(C(=C1)O)O)C[NH+]2CCN(CC2)C3=C(C=CC=N3)C#N

InChI

InChI=1S/C21H26N4O2/c1-21(2,3)17-11-16(19(27)18(26)12-17)14-24-7-9-25(10-8-24)20-15(13-22)5-4-6-23-20/h4-6,11-12,26-27H,7-10,14H2,1-3H3/p+1