2-[4-[3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoyl]piperazin-1-yl]pyridin-1-ium-3-carbonitrile

Systemtic Name: 2-[4-[3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoyl]piperazin-1-yl]pyridin-1-ium-3-carbonitrile Openeye Name: 2-[4-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoyl]piperazin-1-yl]pyridin-1-ium-3-carbonitrile CAS Name: 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropyl]-1-piperazinyl]-3-pyridin-1-iumcarbonitrile IUPAC Name: 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]pyridin-1-ium-3-carbonitrile Traditional Name: 2-[4-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoyl]piperazino]pyridin-1-ium-3-carbonitrile Formula: C27H37N4O2+ MolecularWeight: 449.60828

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)N2CCN(CC2)C3=C(C=CC=[NH+]3)C#N

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)N2CCN(CC2)C3=C(C=CC=[NH+]3)C#N

InChI

InChI=1S/C27H36N4O2/c1-26(2,3)21-16-19(17-22(24(21)33)27(4,5)6)9-10-23(32)30-12-14-31(15-13-30)25-20(18-28)8-7-11-29-25/h7-8,11,16-17,33H,9-10,12-15H2,1-6H3/p+1