1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile

C17H19N2+ — CID 86205801

IUPAC1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile
SMILESCC(C)(C)c1ccc(C[n+]2ccccc2C#N)cc1
InChIInChI=1S/C17H19N2/c1-17(2,3)15-9-7-14(8-10-15)13-19-11-5-4-6-16(19)12-18/h4-11H,13H2,1-3H3/q+1
InChIKeyOGOHBOGRBXTHQV-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.19
Rot. Bonds2

About 1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile

1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile (PubChem CID 86205801) has the molecular formula C17H19N2+ and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile
PubChem CID86205801
Molecular FormulaC17H19N2+
Molecular Weight251.35 g/mol
Exact Mass251.15
IUPAC Name1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile
SMILESCC(C)(C)c1ccc(C[n+]2ccccc2C#N)cc1
InChIInChI=1S/C17H19N2/c1-17(2,3)15-9-7-14(8-10-15)13-19-11-5-4-6-16(19)12-18/h4-11H,13H2,1-3H3/q+1
InChIKeyOGOHBOGRBXTHQV-UHFFFAOYSA-N
XLogP3.19
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile (CID 86205801) is 1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile is CC(C)(C)c1ccc(C[n+]2ccccc2C#N)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile?
The InChIKey is OGOHBOGRBXTHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2/c1-17(2,3)15-9-7-14(8-10-15)13-19-11-5-4-6-16(19)12-18/h4-11H,13H2,1-3H3/q+1.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile?
1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile has a molecular weight of 251.35 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-2-carbonitrile is sourced from PubChem (CID 86205801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).