1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium

C18H17N2+ — CID 58421065

IUPAC1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccncc2)cc[n+]1C
InChIInChI=1S/C18H17N2/c1-14-5-3-4-6-17(14)18-13-16(9-12-20(18)2)15-7-10-19-11-8-15/h3-13H,1-2H3/q+1
InChIKeyWKQKYUQUECPHLM-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.55
Rot. Bonds2

About 1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium

1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium (PubChem CID 58421065) has the molecular formula C18H17N2+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
PubChem CID58421065
Molecular FormulaC18H17N2+
Molecular Weight261.35 g/mol
Exact Mass261.14
IUPAC Name1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccncc2)cc[n+]1C
InChIInChI=1S/C18H17N2/c1-14-5-3-4-6-17(14)18-13-16(9-12-20(18)2)15-7-10-19-11-8-15/h3-13H,1-2H3/q+1
InChIKeyWKQKYUQUECPHLM-UHFFFAOYSA-N
XLogP3.55
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.55
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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Related Compounds

1,2-dimethyl-6-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
CID 169055448
4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 123488433
4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777935
4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166564143
4-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166563835
4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777994
4-(1,8-dideuterio-11-phenyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140861393
4-[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 161092221
4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777868
4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 170089897
1-methyl-2-(2-methyl-6-pyridin-4-ylphenyl)pyridin-1-ium
CID 176645803
1-methyl-4-(11-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-2-(2-methylphenyl)pyridin-1-ium
CID 140861442

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium?
The IUPAC name of 1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium (CID 58421065) is 1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium is Cc1ccccc1-c1cc(-c2ccncc2)cc[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium?
The InChIKey is WKQKYUQUECPHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2/c1-14-5-3-4-6-17(14)18-13-16(9-12-20(18)2)15-7-10-19-11-8-15/h3-13H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium?
1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium has a molecular weight of 261.35 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium is sourced from PubChem (CID 58421065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).