3-propan-2-yl-1-undecylpyridin-1-ium

C19H34N+ — CID 69410244

IUPAC3-propan-2-yl-1-undecylpyridin-1-ium
SMILESCCCCCCCCCCC[n+]1cccc(C(C)C)c1
InChIInChI=1S/C19H34N/c1-4-5-6-7-8-9-10-11-12-15-20-16-13-14-19(17-20)18(2)3/h13-14,16-18H,4-12,15H2,1-3H3/q+1
InChIKeyJVULPJDVVFCGPZ-UHFFFAOYSA-N
MW276.49 g/mol
LogP5.63
Rot. Bonds11

About 3-propan-2-yl-1-undecylpyridin-1-ium

3-propan-2-yl-1-undecylpyridin-1-ium (PubChem CID 69410244) has the molecular formula C19H34N+ and a molecular weight of 276.49 g/mol. Its IUPAC name is 3-propan-2-yl-1-undecylpyridin-1-ium.

Molecular Properties

Compound Name3-propan-2-yl-1-undecylpyridin-1-ium
PubChem CID69410244
Molecular FormulaC19H34N+
Molecular Weight276.49 g/mol
Exact Mass276.27
IUPAC Name3-propan-2-yl-1-undecylpyridin-1-ium
SMILESCCCCCCCCCCC[n+]1cccc(C(C)C)c1
InChIInChI=1S/C19H34N/c1-4-5-6-7-8-9-10-11-12-15-20-16-13-14-19(17-20)18(2)3/h13-14,16-18H,4-12,15H2,1-3H3/q+1
InChIKeyJVULPJDVVFCGPZ-UHFFFAOYSA-N
XLogP5.63
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.49
LogP ≤ 55.63
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-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
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-propan-2-yl-1-tridecylpyridin-1-ium
CID 69404783
4-propan-2-yl-1-undecylpyridin-1-ium
CID 69406935
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
3-bromo-1-hexadecylpyridin-1-ium bromide
CID 129286173
2-tetradecylisoquinolin-2-ium bromide
CID 67228942
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-undecylpyridin-1-ium?
The IUPAC name of 3-propan-2-yl-1-undecylpyridin-1-ium (CID 69410244) is 3-propan-2-yl-1-undecylpyridin-1-ium.
What is the SMILES notation for 3-propan-2-yl-1-undecylpyridin-1-ium?
The canonical SMILES for 3-propan-2-yl-1-undecylpyridin-1-ium is CCCCCCCCCCC[n+]1cccc(C(C)C)c1.
What is the InChIKey of 3-propan-2-yl-1-undecylpyridin-1-ium?
The InChIKey is JVULPJDVVFCGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-11-12-15-20-16-13-14-19(17-20)18(2)3/h13-14,16-18H,4-12,15H2,1-3H3/q+1.
What are the key properties of 3-propan-2-yl-1-undecylpyridin-1-ium?
3-propan-2-yl-1-undecylpyridin-1-ium has a molecular weight of 276.49 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-undecylpyridin-1-ium is sourced from PubChem (CID 69410244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).