1-heptacosan-13-ylpyridin-1-ium

C32H60N+ — CID 69395893

IUPAC1-heptacosan-13-ylpyridin-1-ium
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)[n+]1ccccc1
InChIInChI=1S/C32H60N/c1-3-5-7-9-11-13-15-16-18-20-22-25-29-32(33-30-26-23-27-31-33)28-24-21-19-17-14-12-10-8-6-4-2/h23,26-27,30-32H,3-22,24-25,28-29H2,1-2H3/q+1
InChIKeyASUVYYOVSVVPOW-UHFFFAOYSA-N
MW458.84 g/mol
LogP10.92
Rot. Bonds25

About 1-heptacosan-13-ylpyridin-1-ium

1-heptacosan-13-ylpyridin-1-ium (PubChem CID 69395893) has the molecular formula C32H60N+ and a molecular weight of 458.84 g/mol. Its IUPAC name is 1-heptacosan-13-ylpyridin-1-ium.

Molecular Properties

Compound Name1-heptacosan-13-ylpyridin-1-ium
PubChem CID69395893
Molecular FormulaC32H60N+
Molecular Weight458.84 g/mol
Exact Mass458.47
IUPAC Name1-heptacosan-13-ylpyridin-1-ium
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)[n+]1ccccc1
InChIInChI=1S/C32H60N/c1-3-5-7-9-11-13-15-16-18-20-22-25-29-32(33-30-26-23-27-31-33)28-24-21-19-17-14-12-10-8-6-4-2/h23,26-27,30-32H,3-22,24-25,28-29H2,1-2H3/q+1
InChIKeyASUVYYOVSVVPOW-UHFFFAOYSA-N
XLogP10.92
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.84
LogP ≤ 510.92
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-tetracosan-8-ylpyridin-1-ium
CID 69387406
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-heptacosan-13-ylpyridin-1-ium?
The IUPAC name of 1-heptacosan-13-ylpyridin-1-ium (CID 69395893) is 1-heptacosan-13-ylpyridin-1-ium.
What is the SMILES notation for 1-heptacosan-13-ylpyridin-1-ium?
The canonical SMILES for 1-heptacosan-13-ylpyridin-1-ium is CCCCCCCCCCCCCCC(CCCCCCCCCCCC)[n+]1ccccc1.
What is the InChIKey of 1-heptacosan-13-ylpyridin-1-ium?
The InChIKey is ASUVYYOVSVVPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N/c1-3-5-7-9-11-13-15-16-18-20-22-25-29-32(33-30-26-23-27-31-33)28-24-21-19-17-14-12-10-8-6-4-2/h23,26-27,30-32H,3-22,24-25,28-29H2,1-2H3/q+1.
What are the key properties of 1-heptacosan-13-ylpyridin-1-ium?
1-heptacosan-13-ylpyridin-1-ium has a molecular weight of 458.84 g/mol, XLogP of 10.92, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptacosan-13-ylpyridin-1-ium is sourced from PubChem (CID 69395893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).