1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium

C18H17N2+ — CID 71342806

IUPAC1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium
SMILESCc1ccc(C[n+]2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C18H17N2/c1-15-2-4-16(5-3-15)14-20-12-8-18(9-13-20)17-6-10-19-11-7-17/h2-13H,14H2,1H3/q+1
InChIKeyAHGBQHITJXGKSC-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.39
Rot. Bonds3

About 1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium

1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium (PubChem CID 71342806) has the molecular formula C18H17N2+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium
PubChem CID71342806
Molecular FormulaC18H17N2+
Molecular Weight261.35 g/mol
Exact Mass261.14
IUPAC Name1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium
SMILESCc1ccc(C[n+]2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C18H17N2/c1-15-2-4-16(5-3-15)14-20-12-8-18(9-13-20)17-6-10-19-11-7-17/h2-13H,14H2,1H3/q+1
InChIKeyAHGBQHITJXGKSC-UHFFFAOYSA-N
XLogP3.39
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.39
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-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium?
The IUPAC name of 1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium (CID 71342806) is 1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium is Cc1ccc(C[n+]2ccc(-c3ccncc3)cc2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium?
The InChIKey is AHGBQHITJXGKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2/c1-15-2-4-16(5-3-15)14-20-12-8-18(9-13-20)17-6-10-19-11-7-17/h2-13H,14H2,1H3/q+1.
What are the key properties of 1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium?
1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium has a molecular weight of 261.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium is sourced from PubChem (CID 71342806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).