1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium

C21H30N+ — CID 158625991

IUPAC1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
SMILESCc1ccc(CC(C)C)cc1-c1cc(CC(C)C)cc[n+]1C
InChIInChI=1S/C21H30N/c1-15(2)11-18-8-7-17(5)20(13-18)21-14-19(12-16(3)4)9-10-22(21)6/h7-10,13-16H,11-12H2,1-6H3/q+1
InChIKeyWKHHRZVBYOIKLL-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.88
Rot. Bonds5

About 1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium

1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium (PubChem CID 158625991) has the molecular formula C21H30N+ and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
PubChem CID158625991
Molecular FormulaC21H30N+
Molecular Weight296.48 g/mol
Exact Mass296.24
IUPAC Name1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
SMILESCc1ccc(CC(C)C)cc1-c1cc(CC(C)C)cc[n+]1C
InChIInChI=1S/C21H30N/c1-15(2)11-18-8-7-17(5)20(13-18)21-14-19(12-16(3)4)9-10-22(21)6/h7-10,13-16H,11-12H2,1-6H3/q+1
InChIKeyWKHHRZVBYOIKLL-UHFFFAOYSA-N
XLogP4.88
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.88
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-(2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium
CID 159134566
4-(2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium
CID 160661708
trimethyl-[1-methyl-6-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium-3-yl]silane
CID 158022992
3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592433
2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-4-pentan-3-ylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-4-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-pentan-3-ylpyridin-1-ium
CID 159842169
2-(5-tert-butyl-2-methylphenyl)-4-(cyclopentylmethyl)-1-methylpyridin-1-ium;4-(cyclopentylmethyl)-2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;4-(cyclopentylmethyl)-1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium;4-(cyclopentylmethyl)-1-methyl-2-(2-methyl-5-pentan-3-ylphenyl)pyridin-1-ium;4-(cyclopentylmethyl)-1-methyl-2-(2-methyl-5-propan-2-ylphenyl)pyridin-1-ium
CID 160783579
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 164797279
1,2,3-trimethyl-6-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium
CID 123682313
trimethyl-[1-methyl-6-[2-methyl-4-(2-methylpropyl)phenyl]-4-propan-2-ylpyridin-1-ium-3-yl]germane
CID 159056886
1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium
CID 167365516

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium (CID 158625991) is 1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium is Cc1ccc(CC(C)C)cc1-c1cc(CC(C)C)cc[n+]1C.
What is the InChIKey of 1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium?
The InChIKey is WKHHRZVBYOIKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N/c1-15(2)11-18-8-7-17(5)20(13-18)21-14-19(12-16(3)4)9-10-22(21)6/h7-10,13-16H,11-12H2,1-6H3/q+1.
What are the key properties of 1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium?
1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium has a molecular weight of 296.48 g/mol, XLogP of 4.88, 5 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-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium is sourced from PubChem (CID 158625991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).