1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium

C26H32N+ — CID 164527844

IUPAC1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium
SMILESCCC(C)C(CC)c1ccccc1-c1cc(C)c(-c2ccccc2)c[n+]1C
InChIInChI=1S/C26H32N/c1-6-19(3)22(7-2)23-15-11-12-16-24(23)26-17-20(4)25(18-27(26)5)21-13-9-8-10-14-21/h8-19,22H,6-7H2,1-5H3/q+1
InChIKeyGRGVGYJCIFWPOB-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.69
Rot. Bonds6

About 1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium

1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium (PubChem CID 164527844) has the molecular formula C26H32N+ and a molecular weight of 358.55 g/mol. Its IUPAC name is 1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium
PubChem CID164527844
Molecular FormulaC26H32N+
Molecular Weight358.55 g/mol
Exact Mass358.25
IUPAC Name1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium
SMILESCCC(C)C(CC)c1ccccc1-c1cc(C)c(-c2ccccc2)c[n+]1C
InChIInChI=1S/C26H32N/c1-6-19(3)22(7-2)23-15-11-12-16-24(23)26-17-20(4)25(18-27(26)5)21-13-9-8-10-14-21/h8-19,22H,6-7H2,1-5H3/q+1
InChIKeyGRGVGYJCIFWPOB-UHFFFAOYSA-N
XLogP6.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.69
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-(2,4-dimethyl-5-phenylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 140920683
1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-phenyl-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium
CID 157295818
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 140920618
2-(2,4-dimethyl-5-phenylphenyl)-4,5-diethyl-1-methylpyridin-1-ium
CID 153461079
2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium
CID 153461114
2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 140920623
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
1,4-dimethyl-2-(2-methyl-4-phenylphenyl)-5-(9,9,10,10-tetramethylanthracen-2-yl)pyridin-1-ium
CID 140869290
2-(4-ethyl-2-methylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 123587702
4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium
CID 155629307
bis(7-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,9,9-trimethylindeno[2,1-b]pyridine);7-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine
CID 161473059

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium (CID 164527844) is 1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium is CCC(C)C(CC)c1ccccc1-c1cc(C)c(-c2ccccc2)c[n+]1C.
What is the InChIKey of 1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium?
The InChIKey is GRGVGYJCIFWPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N/c1-6-19(3)22(7-2)23-15-11-12-16-24(23)26-17-20(4)25(18-27(26)5)21-13-9-8-10-14-21/h8-19,22H,6-7H2,1-5H3/q+1.
What are the key properties of 1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium?
1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium has a molecular weight of 358.55 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium is sourced from PubChem (CID 164527844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).