4-propan-2-yl-1-tridecylpyridin-1-ium

C21H38N+ — CID 69404783

IUPAC4-propan-2-yl-1-tridecylpyridin-1-ium
SMILESCCCCCCCCCCCCC[n+]1ccc(C(C)C)cc1
InChIInChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-21(16-19-22)20(2)3/h15-16,18-20H,4-14,17H2,1-3H3/q+1
InChIKeyYDACFTOPNOQAMO-UHFFFAOYSA-N
MW304.54 g/mol
LogP6.41
Rot. Bonds13

About 4-propan-2-yl-1-tridecylpyridin-1-ium

4-propan-2-yl-1-tridecylpyridin-1-ium (PubChem CID 69404783) has the molecular formula C21H38N+ and a molecular weight of 304.54 g/mol. Its IUPAC name is 4-propan-2-yl-1-tridecylpyridin-1-ium.

Molecular Properties

Compound Name4-propan-2-yl-1-tridecylpyridin-1-ium
PubChem CID69404783
Molecular FormulaC21H38N+
Molecular Weight304.54 g/mol
Exact Mass304.30
IUPAC Name4-propan-2-yl-1-tridecylpyridin-1-ium
SMILESCCCCCCCCCCCCC[n+]1ccc(C(C)C)cc1
InChIInChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-21(16-19-22)20(2)3/h15-16,18-20H,4-14,17H2,1-3H3/q+1
InChIKeyYDACFTOPNOQAMO-UHFFFAOYSA-N
XLogP6.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 56.41
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

4-propan-2-yl-1-undecylpyridin-1-ium
CID 69406935
4-propan-2-yl-1-propylpyridin-1-ium
CID 69410070
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-hexyl-4-nonan-5-ylpyridin-1-ium
CID 71367879
3-propan-2-yl-1-undecylpyridin-1-ium
CID 69410244
1-hexadecyl-3,5-di(propan-2-yl)pyridin-1-ium
CID 69395727
1-dodecyl-3,5-di(propan-2-yl)pyridin-1-ium
CID 69387947
4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride
CID 11804430
1-decylpyridin-1-ium-4-amine bromide
CID 44656372
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1-tridecylpyridin-1-ium?
The IUPAC name of 4-propan-2-yl-1-tridecylpyridin-1-ium (CID 69404783) is 4-propan-2-yl-1-tridecylpyridin-1-ium.
What is the SMILES notation for 4-propan-2-yl-1-tridecylpyridin-1-ium?
The canonical SMILES for 4-propan-2-yl-1-tridecylpyridin-1-ium is CCCCCCCCCCCCC[n+]1ccc(C(C)C)cc1.
What is the InChIKey of 4-propan-2-yl-1-tridecylpyridin-1-ium?
The InChIKey is YDACFTOPNOQAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-21(16-19-22)20(2)3/h15-16,18-20H,4-14,17H2,1-3H3/q+1.
What are the key properties of 4-propan-2-yl-1-tridecylpyridin-1-ium?
4-propan-2-yl-1-tridecylpyridin-1-ium has a molecular weight of 304.54 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-tridecylpyridin-1-ium is sourced from PubChem (CID 69404783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).