1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium

C24H36N+ — CID 167358015

IUPAC1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium
SMILESCCC(C)(C)c1ccc(-c2ccc(C(C)(CC)CC)c[n+]2C)c(C)c1
InChIInChI=1S/C24H36N/c1-9-23(5,6)19-12-14-21(18(4)16-19)22-15-13-20(17-25(22)8)24(7,10-2)11-3/h12-17H,9-11H2,1-8H3/q+1
InChIKeyIOVRWDRBGXQBII-UHFFFAOYSA-N
MW338.56 g/mol
LogP6.25
Rot. Bonds6

About 1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium

1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium (PubChem CID 167358015) has the molecular formula C24H36N+ and a molecular weight of 338.56 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium
PubChem CID167358015
Molecular FormulaC24H36N+
Molecular Weight338.56 g/mol
Exact Mass338.28
IUPAC Name1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium
SMILESCCC(C)(C)c1ccc(-c2ccc(C(C)(CC)CC)c[n+]2C)c(C)c1
InChIInChI=1S/C24H36N/c1-9-23(5,6)19-12-14-21(18(4)16-19)22-15-13-20(17-25(22)8)24(7,10-2)11-3/h12-17H,9-11H2,1-8H3/q+1
InChIKeyIOVRWDRBGXQBII-UHFFFAOYSA-N
XLogP6.25
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium with MolForge

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Related Compounds

1-methyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 153461108
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
CID 167358214
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486
2-(2,4-dimethylphenyl)-1-methyl-4,5-bis(2-methylbutan-2-yl)pyridin-1-ium
CID 153461096
4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158342319
1-methyl-5-(2-methylbutan-2-yl)-4-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164733744
5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium
CID 177074971
1-methyl-4-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164777910
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159633910
5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074933
1-methyl-2,4-bis(2-methylbutan-2-yl)benzene
CID 20667880

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium (CID 167358015) is 1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium is CCC(C)(C)c1ccc(-c2ccc(C(C)(CC)CC)c[n+]2C)c(C)c1.
What is the InChIKey of 1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium?
The InChIKey is IOVRWDRBGXQBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N/c1-9-23(5,6)19-12-14-21(18(4)16-19)22-15-13-20(17-25(22)8)24(7,10-2)11-3/h12-17H,9-11H2,1-8H3/q+1.
What are the key properties of 1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium?
1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium has a molecular weight of 338.56 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium is sourced from PubChem (CID 167358015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).