1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium

C16H20N+ — CID 59872471

IUPAC1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium
SMILESCCC(C)(C)c1ccc(-[n+]2ccccc2)cc1
InChIInChI=1S/C16H20N/c1-4-16(2,3)14-8-10-15(11-9-14)17-12-6-5-7-13-17/h5-13H,4H2,1-3H3/q+1
InChIKeyJUIJEHMFCNEHDX-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.65
Rot. Bonds3

About 1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium

1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium (PubChem CID 59872471) has the molecular formula C16H20N+ and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium
PubChem CID59872471
Molecular FormulaC16H20N+
Molecular Weight226.34 g/mol
Exact Mass226.16
IUPAC Name1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium
SMILESCCC(C)(C)c1ccc(-[n+]2ccccc2)cc1
InChIInChI=1S/C16H20N/c1-4-16(2,3)14-8-10-15(11-9-14)17-12-6-5-7-13-17/h5-13H,4H2,1-3H3/q+1
InChIKeyJUIJEHMFCNEHDX-UHFFFAOYSA-N
XLogP3.65
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(2-methylbutan-2-yl)phenyl]pyridin-1-ium?
The IUPAC name of 1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium (CID 59872471) is 1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium.
What is the SMILES notation for 1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium?
The canonical SMILES for 1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium is CCC(C)(C)c1ccc(-[n+]2ccccc2)cc1.
What is the InChIKey of 1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium?
The InChIKey is JUIJEHMFCNEHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N/c1-4-16(2,3)14-8-10-15(11-9-14)17-12-6-5-7-13-17/h5-13H,4H2,1-3H3/q+1.
What are the key properties of 1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium?
1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium has a molecular weight of 226.34 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbutan-2-yl)phenyl]pyridin-1-ium is sourced from PubChem (CID 59872471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).