3-octyl-1-undecylpyridin-1-ium

C24H44N+ — CID 69390098

IUPAC3-octyl-1-undecylpyridin-1-ium
SMILESCCCCCCCCCCC[n+]1cccc(CCCCCCCC)c1
InChIInChI=1S/C24H44N/c1-3-5-7-9-11-12-13-15-17-21-25-22-18-20-24(23-25)19-16-14-10-8-6-4-2/h18,20,22-23H,3-17,19,21H2,1-2H3/q+1
InChIKeyKHSNWKIBGKJXIL-UHFFFAOYSA-N
MW346.62 g/mol
LogP7.41
Rot. Bonds17

About 3-octyl-1-undecylpyridin-1-ium

3-octyl-1-undecylpyridin-1-ium (PubChem CID 69390098) has the molecular formula C24H44N+ and a molecular weight of 346.62 g/mol. Its IUPAC name is 3-octyl-1-undecylpyridin-1-ium.

Molecular Properties

Compound Name3-octyl-1-undecylpyridin-1-ium
PubChem CID69390098
Molecular FormulaC24H44N+
Molecular Weight346.62 g/mol
Exact Mass346.35
IUPAC Name3-octyl-1-undecylpyridin-1-ium
SMILESCCCCCCCCCCC[n+]1cccc(CCCCCCCC)c1
InChIInChI=1S/C24H44N/c1-3-5-7-9-11-12-13-15-17-21-25-22-18-20-24(23-25)19-16-14-10-8-6-4-2/h18,20,22-23H,3-17,19,21H2,1-2H3/q+1
InChIKeyKHSNWKIBGKJXIL-UHFFFAOYSA-N
XLogP7.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.62
LogP ≤ 57.41
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-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-heptylpyridin-1-ium
CID 69397498

Frequently Asked Questions

What is the IUPAC name of 3-octyl-1-undecylpyridin-1-ium?
The IUPAC name of 3-octyl-1-undecylpyridin-1-ium (CID 69390098) is 3-octyl-1-undecylpyridin-1-ium.
What is the SMILES notation for 3-octyl-1-undecylpyridin-1-ium?
The canonical SMILES for 3-octyl-1-undecylpyridin-1-ium is CCCCCCCCCCC[n+]1cccc(CCCCCCCC)c1.
What is the InChIKey of 3-octyl-1-undecylpyridin-1-ium?
The InChIKey is KHSNWKIBGKJXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N/c1-3-5-7-9-11-12-13-15-17-21-25-22-18-20-24(23-25)19-16-14-10-8-6-4-2/h18,20,22-23H,3-17,19,21H2,1-2H3/q+1.
What are the key properties of 3-octyl-1-undecylpyridin-1-ium?
3-octyl-1-undecylpyridin-1-ium has a molecular weight of 346.62 g/mol, XLogP of 7.41, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-1-undecylpyridin-1-ium is sourced from PubChem (CID 69390098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).