1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium

C25H38N+ — CID 23338458

IUPAC1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium
SMILESCCCCCCCCCCCCc1ccc(C[n+]2ccc(C)cc2)cc1
InChIInChI=1S/C25H38N/c1-3-4-5-6-7-8-9-10-11-12-13-24-14-16-25(17-15-24)22-26-20-18-23(2)19-21-26/h14-21H,3-13,22H2,1-2H3/q+1
InChIKeyZIVZKDNPLYKGIQ-UHFFFAOYSA-N
MW352.59 g/mol
LogP6.79
Rot. Bonds13

About 1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium

1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium (PubChem CID 23338458) has the molecular formula C25H38N+ and a molecular weight of 352.59 g/mol. Its IUPAC name is 1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium.

Molecular Properties

Compound Name1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium
PubChem CID23338458
Molecular FormulaC25H38N+
Molecular Weight352.59 g/mol
Exact Mass352.30
IUPAC Name1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium
SMILESCCCCCCCCCCCCc1ccc(C[n+]2ccc(C)cc2)cc1
InChIInChI=1S/C25H38N/c1-3-4-5-6-7-8-9-10-11-12-13-24-14-16-25(17-15-24)22-26-20-18-23(2)19-21-26/h14-21H,3-13,22H2,1-2H3/q+1
InChIKeyZIVZKDNPLYKGIQ-UHFFFAOYSA-N
XLogP6.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 56.79
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

4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 131864910
1-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
1-methyl-4-octylbenzene
CID 11052746
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561

Frequently Asked Questions

What is the IUPAC name of 1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium?
The IUPAC name of 1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium (CID 23338458) is 1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium.
What is the SMILES notation for 1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium?
The canonical SMILES for 1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium is CCCCCCCCCCCCc1ccc(C[n+]2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium?
The InChIKey is ZIVZKDNPLYKGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N/c1-3-4-5-6-7-8-9-10-11-12-13-24-14-16-25(17-15-24)22-26-20-18-23(2)19-21-26/h14-21H,3-13,22H2,1-2H3/q+1.
What are the key properties of 1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium?
1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium has a molecular weight of 352.59 g/mol, XLogP of 6.79, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium is sourced from PubChem (CID 23338458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).