1-benzyl-2-dodecyl-4-methylpyridin-1-ium

C25H38N+ — CID 158180225

IUPAC1-benzyl-2-dodecyl-4-methylpyridin-1-ium
SMILESCCCCCCCCCCCCc1cc(C)cc[n+]1Cc1ccccc1
InChIInChI=1S/C25H38N/c1-3-4-5-6-7-8-9-10-11-15-18-25-21-23(2)19-20-26(25)22-24-16-13-12-14-17-24/h12-14,16-17,19-21H,3-11,15,18,22H2,1-2H3/q+1
InChIKeyHPIRGBWWEWBZEY-UHFFFAOYSA-N
MW352.59 g/mol
LogP6.79
Rot. Bonds13

About 1-benzyl-2-dodecyl-4-methylpyridin-1-ium

1-benzyl-2-dodecyl-4-methylpyridin-1-ium (PubChem CID 158180225) has the molecular formula C25H38N+ and a molecular weight of 352.59 g/mol. Its IUPAC name is 1-benzyl-2-dodecyl-4-methylpyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-2-dodecyl-4-methylpyridin-1-ium
PubChem CID158180225
Molecular FormulaC25H38N+
Molecular Weight352.59 g/mol
Exact Mass352.30
IUPAC Name1-benzyl-2-dodecyl-4-methylpyridin-1-ium
SMILESCCCCCCCCCCCCc1cc(C)cc[n+]1Cc1ccccc1
InChIInChI=1S/C25H38N/c1-3-4-5-6-7-8-9-10-11-15-18-25-21-23(2)19-20-26(25)22-24-16-13-12-14-17-24/h12-14,16-17,19-21H,3-11,15,18,22H2,1-2H3/q+1
InChIKeyHPIRGBWWEWBZEY-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

1-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
2-benzyl-1-decylisoquinolin-2-ium
CID 139739865
CID 67791041
CID 67791041
hexylbenzene;hydrogen peroxide
CID 90001206
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
3-benzyl-2-tridecyl-1H-imidazol-3-ium
CID 69390813

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-dodecyl-4-methylpyridin-1-ium?
The IUPAC name of 1-benzyl-2-dodecyl-4-methylpyridin-1-ium (CID 158180225) is 1-benzyl-2-dodecyl-4-methylpyridin-1-ium.
What is the SMILES notation for 1-benzyl-2-dodecyl-4-methylpyridin-1-ium?
The canonical SMILES for 1-benzyl-2-dodecyl-4-methylpyridin-1-ium is CCCCCCCCCCCCc1cc(C)cc[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-dodecyl-4-methylpyridin-1-ium?
The InChIKey is HPIRGBWWEWBZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N/c1-3-4-5-6-7-8-9-10-11-15-18-25-21-23(2)19-20-26(25)22-24-16-13-12-14-17-24/h12-14,16-17,19-21H,3-11,15,18,22H2,1-2H3/q+1.
What are the key properties of 1-benzyl-2-dodecyl-4-methylpyridin-1-ium?
1-benzyl-2-dodecyl-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-benzyl-2-dodecyl-4-methylpyridin-1-ium is sourced from PubChem (CID 158180225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).