1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium

C26H40N+ — CID 19887255

IUPAC1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium
SMILESCCCCCCCCCCCCc1ccc(-[n+]2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C26H40N/c1-5-6-7-8-9-10-11-12-13-14-15-25-16-18-26(19-17-25)27-23(3)20-22(2)21-24(27)4/h16-21H,5-15H2,1-4H3/q+1
InChIKeyWHZSCGLMRZTSKF-UHFFFAOYSA-N
MW366.61 g/mol
LogP7.35
Rot. Bonds12

About 1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium

1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium (PubChem CID 19887255) has the molecular formula C26H40N+ and a molecular weight of 366.61 g/mol. Its IUPAC name is 1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium.

Molecular Properties

Compound Name1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium
PubChem CID19887255
Molecular FormulaC26H40N+
Molecular Weight366.61 g/mol
Exact Mass366.32
IUPAC Name1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium
SMILESCCCCCCCCCCCCc1ccc(-[n+]2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C26H40N/c1-5-6-7-8-9-10-11-12-13-14-15-25-16-18-26(19-17-25)27-23(3)20-22(2)21-24(27)4/h16-21H,5-15H2,1-4H3/q+1
InChIKeyWHZSCGLMRZTSKF-UHFFFAOYSA-N
XLogP7.35
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.61
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-hexyl-4-methylbenzene;toluene
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cadmium(2+);bis(4-decylphenolate)
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Frequently Asked Questions

What is the IUPAC name of 1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium?
The IUPAC name of 1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium (CID 19887255) is 1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium.
What is the SMILES notation for 1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium?
The canonical SMILES for 1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium is CCCCCCCCCCCCc1ccc(-[n+]2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium?
The InChIKey is WHZSCGLMRZTSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N/c1-5-6-7-8-9-10-11-12-13-14-15-25-16-18-26(19-17-25)27-23(3)20-22(2)21-24(27)4/h16-21H,5-15H2,1-4H3/q+1.
What are the key properties of 1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium?
1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium has a molecular weight of 366.61 g/mol, XLogP of 7.35, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dodecylphenyl)-2,4,6-trimethylpyridin-1-ium is sourced from PubChem (CID 19887255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).