1-tricosan-6-ylpyridin-1-ium

C28H52N+ — CID 69386357

IUPAC1-tricosan-6-ylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC(CCCCC)[n+]1ccccc1
InChIInChI=1S/C28H52N/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28(24-20-6-4-2)29-26-22-19-23-27-29/h19,22-23,26-28H,3-18,20-21,24-25H2,1-2H3/q+1
InChIKeyAWNACVHJECIKOG-UHFFFAOYSA-N
MW402.73 g/mol
LogP9.36
Rot. Bonds21

About 1-tricosan-6-ylpyridin-1-ium

1-tricosan-6-ylpyridin-1-ium (PubChem CID 69386357) has the molecular formula C28H52N+ and a molecular weight of 402.73 g/mol. Its IUPAC name is 1-tricosan-6-ylpyridin-1-ium.

Molecular Properties

Compound Name1-tricosan-6-ylpyridin-1-ium
PubChem CID69386357
Molecular FormulaC28H52N+
Molecular Weight402.73 g/mol
Exact Mass402.41
IUPAC Name1-tricosan-6-ylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC(CCCCC)[n+]1ccccc1
InChIInChI=1S/C28H52N/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28(24-20-6-4-2)29-26-22-19-23-27-29/h19,22-23,26-28H,3-18,20-21,24-25H2,1-2H3/q+1
InChIKeyAWNACVHJECIKOG-UHFFFAOYSA-N
XLogP9.36
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.73
LogP ≤ 59.36
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-tetracosan-8-ylpyridin-1-ium
CID 69387406
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-tricosan-6-ylpyridin-1-ium?
The IUPAC name of 1-tricosan-6-ylpyridin-1-ium (CID 69386357) is 1-tricosan-6-ylpyridin-1-ium.
What is the SMILES notation for 1-tricosan-6-ylpyridin-1-ium?
The canonical SMILES for 1-tricosan-6-ylpyridin-1-ium is CCCCCCCCCCCCCCCCCC(CCCCC)[n+]1ccccc1.
What is the InChIKey of 1-tricosan-6-ylpyridin-1-ium?
The InChIKey is AWNACVHJECIKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28(24-20-6-4-2)29-26-22-19-23-27-29/h19,22-23,26-28H,3-18,20-21,24-25H2,1-2H3/q+1.
What are the key properties of 1-tricosan-6-ylpyridin-1-ium?
1-tricosan-6-ylpyridin-1-ium has a molecular weight of 402.73 g/mol, XLogP of 9.36, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tricosan-6-ylpyridin-1-ium is sourced from PubChem (CID 69386357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).