1-octadecyl-4-octylpyridin-1-ium

C31H58N+ — CID 69390260

IUPAC1-octadecyl-4-octylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCC)cc1
InChIInChI=1S/C31H58N/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-28-32-29-26-31(27-30-32)25-23-21-10-8-6-4-2/h26-27,29-30H,3-25,28H2,1-2H3/q+1
InChIKeyBSMMJGOJUCMCLS-UHFFFAOYSA-N
MW444.81 g/mol
LogP10.14
Rot. Bonds24

About 1-octadecyl-4-octylpyridin-1-ium

1-octadecyl-4-octylpyridin-1-ium (PubChem CID 69390260) has the molecular formula C31H58N+ and a molecular weight of 444.81 g/mol. Its IUPAC name is 1-octadecyl-4-octylpyridin-1-ium.

Molecular Properties

Compound Name1-octadecyl-4-octylpyridin-1-ium
PubChem CID69390260
Molecular FormulaC31H58N+
Molecular Weight444.81 g/mol
Exact Mass444.46
IUPAC Name1-octadecyl-4-octylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCC)cc1
InChIInChI=1S/C31H58N/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-28-32-29-26-31(27-30-32)25-23-21-10-8-6-4-2/h26-27,29-30H,3-25,28H2,1-2H3/q+1
InChIKeyBSMMJGOJUCMCLS-UHFFFAOYSA-N
XLogP10.14
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 510.14
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-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
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600
1-decyl-4-tridecylpyridin-1-ium chloride
CID 11362636
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
4-butyl-1-dodecylpyridin-1-ium chloride
CID 22164599

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-4-octylpyridin-1-ium?
The IUPAC name of 1-octadecyl-4-octylpyridin-1-ium (CID 69390260) is 1-octadecyl-4-octylpyridin-1-ium.
What is the SMILES notation for 1-octadecyl-4-octylpyridin-1-ium?
The canonical SMILES for 1-octadecyl-4-octylpyridin-1-ium is CCCCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCC)cc1.
What is the InChIKey of 1-octadecyl-4-octylpyridin-1-ium?
The InChIKey is BSMMJGOJUCMCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-28-32-29-26-31(27-30-32)25-23-21-10-8-6-4-2/h26-27,29-30H,3-25,28H2,1-2H3/q+1.
What are the key properties of 1-octadecyl-4-octylpyridin-1-ium?
1-octadecyl-4-octylpyridin-1-ium has a molecular weight of 444.81 g/mol, XLogP of 10.14, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-4-octylpyridin-1-ium is sourced from PubChem (CID 69390260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).