1-tetracosan-8-ylpyridin-1-ium

C29H54N+ — CID 69387406

IUPAC1-tetracosan-8-ylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCC)[n+]1ccccc1
InChIInChI=1S/C29H54N/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-22-26-29(25-21-18-8-6-4-2)30-27-23-20-24-28-30/h20,23-24,27-29H,3-19,21-22,25-26H2,1-2H3/q+1
InChIKeyMFAULDWUSPMRKA-UHFFFAOYSA-N
MW416.76 g/mol
LogP9.75
Rot. Bonds22

About 1-tetracosan-8-ylpyridin-1-ium

1-tetracosan-8-ylpyridin-1-ium (PubChem CID 69387406) has the molecular formula C29H54N+ and a molecular weight of 416.76 g/mol. Its IUPAC name is 1-tetracosan-8-ylpyridin-1-ium.

Molecular Properties

Compound Name1-tetracosan-8-ylpyridin-1-ium
PubChem CID69387406
Molecular FormulaC29H54N+
Molecular Weight416.76 g/mol
Exact Mass416.43
IUPAC Name1-tetracosan-8-ylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCC)[n+]1ccccc1
InChIInChI=1S/C29H54N/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-22-26-29(25-21-18-8-6-4-2)30-27-23-20-24-28-30/h20,23-24,27-29H,3-19,21-22,25-26H2,1-2H3/q+1
InChIKeyMFAULDWUSPMRKA-UHFFFAOYSA-N
XLogP9.75
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.76
LogP ≤ 59.75
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-octacosan-13-ylpyridin-1-ium
CID 69393150
1-heptacosan-13-ylpyridin-1-ium
CID 69395893
1-tricosan-6-ylpyridin-1-ium
CID 69386357
azane;1-octadecan-9-ylpyridin-1-ium;chloride
CID 173073424
1-(1-iodohexadecyl)pyridin-1-ium
CID 69125350
2-pyridin-1-ium-1-ylhenicosanoic acid
CID 87850387
3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride
CID 67198219
1-pyridin-1-ium-1-yldodecan-4-amine chloride
CID 90458315
1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide
CID 44597377
1-nonan-3-yl-2-propan-2-ylpyridin-1-ium
CID 54158139
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832

Frequently Asked Questions

What is the IUPAC name of 1-tetracosan-8-ylpyridin-1-ium?
The IUPAC name of 1-tetracosan-8-ylpyridin-1-ium (CID 69387406) is 1-tetracosan-8-ylpyridin-1-ium.
What is the SMILES notation for 1-tetracosan-8-ylpyridin-1-ium?
The canonical SMILES for 1-tetracosan-8-ylpyridin-1-ium is CCCCCCCCCCCCCCCCC(CCCCCCC)[n+]1ccccc1.
What is the InChIKey of 1-tetracosan-8-ylpyridin-1-ium?
The InChIKey is MFAULDWUSPMRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-22-26-29(25-21-18-8-6-4-2)30-27-23-20-24-28-30/h20,23-24,27-29H,3-19,21-22,25-26H2,1-2H3/q+1.
What are the key properties of 1-tetracosan-8-ylpyridin-1-ium?
1-tetracosan-8-ylpyridin-1-ium has a molecular weight of 416.76 g/mol, XLogP of 9.75, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetracosan-8-ylpyridin-1-ium is sourced from PubChem (CID 69387406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).