1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium

C20H28N+ — CID 167365516

IUPAC1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium
SMILESCc1ccc(CC(C)(C)C(C)C)cc1-c1cccc[n+]1C
InChIInChI=1S/C20H28N/c1-15(2)20(4,5)14-17-11-10-16(3)18(13-17)19-9-7-8-12-21(19)6/h7-13,15H,14H2,1-6H3/q+1
InChIKeySKZSUDIKLREHQQ-UHFFFAOYSA-N
MW282.45 g/mol
LogP4.71
Rot. Bonds4

About 1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium

1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium (PubChem CID 167365516) has the molecular formula C20H28N+ and a molecular weight of 282.45 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium
PubChem CID167365516
Molecular FormulaC20H28N+
Molecular Weight282.45 g/mol
Exact Mass282.22
IUPAC Name1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium
SMILESCc1ccc(CC(C)(C)C(C)C)cc1-c1cccc[n+]1C
InChIInChI=1S/C20H28N/c1-15(2)20(4,5)14-17-11-10-16(3)18(13-17)19-9-7-8-12-21(19)6/h7-13,15H,14H2,1-6H3/q+1
InChIKeySKZSUDIKLREHQQ-UHFFFAOYSA-N
XLogP4.71
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.71
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

2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
4-(2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium
CID 159134566
1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
CID 158625991
2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-ethyl-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159667026
1-methyl-2-(3,9,9-trimethyl-6-propan-2-ylfluoren-2-yl)pyridin-1-ium
CID 157243436
1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium
CID 166502950
2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-ethyl-2-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158656177
1-methyl-2-(2,9,9-trimethyl-8-propan-2-ylfluoren-3-yl)pyridin-1-ium
CID 162062988
1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium
CID 59187657
1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium
CID 59306168
1-methyl-2-(1,5,8,9,9,10,10,11,11-nonamethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridin-1-ium
CID 140720316
4-(2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium
CID 160661708

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium (CID 167365516) is 1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium is Cc1ccc(CC(C)(C)C(C)C)cc1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium?
The InChIKey is SKZSUDIKLREHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N/c1-15(2)20(4,5)14-17-11-10-16(3)18(13-17)19-9-7-8-12-21(19)6/h7-13,15H,14H2,1-6H3/q+1.
What are the key properties of 1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium?
1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium has a molecular weight of 282.45 g/mol, XLogP of 4.71, 4 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-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 167365516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).