3-[4-[(3-tert-butyl-5-methyl-2-oxidanyl-phenyl)methyl]piperazine-1,4-diium-1-yl]propanenitrile

Systemtic Name: 3-[4-[(3-tert-butyl-5-methyl-2-oxidanyl-phenyl)methyl]piperazine-1,4-diium-1-yl]propanenitrile Openeye Name: 3-[4-[(3-tert-butyl-2-hydroxy-5-methyl-phenyl)methyl]piperazine-1,4-diium-1-yl]propanenitrile CAS Name: 3-[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-1-piperazine-1,4-diiumyl]propanenitrile IUPAC Name: 3-[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanenitrile Traditional Name: 3-[4-(3-tert-butyl-2-hydroxy-5-methyl-benzyl)piperazine-1,4-diium-1-yl]propionitrile Formula: C19H31N3O+2 MolecularWeight: 317.46894

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C(C)(C)C)O)C[NH+]2CC[NH+](CC2)CCC#N

Isomeric SMILES

CC1=CC(=C(C(=C1)C(C)(C)C)O)C[NH+]2CC[NH+](CC2)CCC#N

InChI

InChI=1S/C19H29N3O/c1-15-12-16(18(23)17(13-15)19(2,3)4)14-22-10-8-21(9-11-22)7-5-6-20/h12-13,23H,5,7-11,14H2,1-4H3/p+2