8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol

C21H38NO2+ — CID 146193284

IUPAC8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol
SMILESOCCCCCCCCc1cc[n+](CCCCCCCCO)cc1
InChIInChI=1S/C21H38NO2/c23-19-11-7-3-1-5-9-13-21-14-17-22(18-15-21)16-10-6-2-4-8-12-20-24/h14-15,17-18,23-24H,1-13,16,19-20H2/q+1
InChIKeyKVQWHGSXKRLAJB-UHFFFAOYSA-N
MW336.54 g/mol
LogP4.18
Rot. Bonds16

About 8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol

8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol (PubChem CID 146193284) has the molecular formula C21H38NO2+ and a molecular weight of 336.54 g/mol. Its IUPAC name is 8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol.

Molecular Properties

Compound Name8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol
PubChem CID146193284
Molecular FormulaC21H38NO2+
Molecular Weight336.54 g/mol
Exact Mass336.29
IUPAC Name8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol
SMILESOCCCCCCCCc1cc[n+](CCCCCCCCO)cc1
InChIInChI=1S/C21H38NO2/c23-19-11-7-3-1-5-9-13-21-14-17-22(18-15-21)16-10-6-2-4-8-12-20-24/h14-15,17-18,23-24H,1-13,16,19-20H2/q+1
InChIKeyKVQWHGSXKRLAJB-UHFFFAOYSA-N
XLogP4.18
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
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

Frequently Asked Questions

What is the IUPAC name of 8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol?
The IUPAC name of 8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol (CID 146193284) is 8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol.
What is the SMILES notation for 8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol?
The canonical SMILES for 8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol is OCCCCCCCCc1cc[n+](CCCCCCCCO)cc1.
What is the InChIKey of 8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol?
The InChIKey is KVQWHGSXKRLAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38NO2/c23-19-11-7-3-1-5-9-13-21-14-17-22(18-15-21)16-10-6-2-4-8-12-20-24/h14-15,17-18,23-24H,1-13,16,19-20H2/q+1.
What are the key properties of 8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol?
8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol has a molecular weight of 336.54 g/mol, XLogP of 4.18, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol is sourced from PubChem (CID 146193284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).