4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C25H30N+ — CID 123488433

IUPAC4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2cc(C(C)C)cc(C(C)C)c2)cc[n+]1C
InChIInChI=1S/C25H30N/c1-17(2)21-13-22(18(3)4)15-23(14-21)20-11-12-26(6)25(16-20)24-10-8-7-9-19(24)5/h7-18H,1-6H3/q+1
InChIKeyVJSBGGACATYANM-UHFFFAOYSA-N
MW344.52 g/mol
LogP6.40
Rot. Bonds4

About 4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 123488433) has the molecular formula C25H30N+ and a molecular weight of 344.52 g/mol. Its IUPAC name is 4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID123488433
Molecular FormulaC25H30N+
Molecular Weight344.52 g/mol
Exact Mass344.24
IUPAC Name4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2cc(C(C)C)cc(C(C)C)c2)cc[n+]1C
InChIInChI=1S/C25H30N/c1-17(2)21-13-22(18(3)4)15-23(14-21)20-11-12-26(6)25(16-20)24-10-8-7-9-19(24)5/h7-18H,1-6H3/q+1
InChIKeyVJSBGGACATYANM-UHFFFAOYSA-N
XLogP6.40
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 56.40
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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Related Compounds

4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777935
1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
CID 58421065
5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium
CID 163630059
4-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(cyclopentylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 158359460
1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium
CID 123166684
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
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
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777868
4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166564143
7-methyl-6-(2-methylphenyl)-3-propan-2-yl-1,7-naphthyridin-7-ium
CID 123573310

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 123488433) is 4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1cc(-c2cc(C(C)C)cc(C(C)C)c2)cc[n+]1C.
What is the InChIKey of 4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is VJSBGGACATYANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N/c1-17(2)21-13-22(18(3)4)15-23(14-21)20-11-12-26(6)25(16-20)24-10-8-7-9-19(24)5/h7-18H,1-6H3/q+1.
What are the key properties of 4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 344.52 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 123488433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).