1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium

C22H25N2+ — CID 123166684

IUPAC1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2cccc(CC(C)C)n2)cc[n+]1C
InChIInChI=1S/C22H25N2/c1-16(2)14-19-9-7-11-21(23-19)18-12-13-24(4)22(15-18)20-10-6-5-8-17(20)3/h5-13,15-16H,14H2,1-4H3/q+1
InChIKeyZFNVKFNFDSQENW-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.75
Rot. Bonds4

About 1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium

1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium (PubChem CID 123166684) has the molecular formula C22H25N2+ and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium
PubChem CID123166684
Molecular FormulaC22H25N2+
Molecular Weight317.46 g/mol
Exact Mass317.20
IUPAC Name1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2cccc(CC(C)C)n2)cc[n+]1C
InChIInChI=1S/C22H25N2/c1-16(2)14-19-9-7-11-21(23-19)18-12-13-24(4)22(15-18)20-10-6-5-8-17(20)3/h5-13,15-16H,14H2,1-4H3/q+1
InChIKeyZFNVKFNFDSQENW-UHFFFAOYSA-N
XLogP4.75
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.75
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

4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 123488433
1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
CID 58421065
1-methyl-2-(2-methylphenyl)-7-(2-methylpropyl)-1,8-naphthyridin-1-ium
CID 123928150
4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777935
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
trimethyl-[1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium-4-yl]silane
CID 157442242
6-methyl-7-(2-methylphenyl)-4-(2-methylpropyl)-1,6-naphthyridin-6-ium
CID 123543287
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium
CID 123730706
4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(3-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-propan-2-ylphenyl)pyridin-1-ium
CID 161078328
1-methyl-4-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164777910
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
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-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium (CID 123166684) is 1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium is Cc1ccccc1-c1cc(-c2cccc(CC(C)C)n2)cc[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium?
The InChIKey is ZFNVKFNFDSQENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2/c1-16(2)14-19-9-7-11-21(23-19)18-12-13-24(4)22(15-18)20-10-6-5-8-17(20)3/h5-13,15-16H,14H2,1-4H3/q+1.
What are the key properties of 1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium?
1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium has a molecular weight of 317.46 g/mol, XLogP of 4.75, 4 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-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium is sourced from PubChem (CID 123166684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).