3-butyl-1-heptylpyridin-1-ium

C16H28N+ — CID 69397498

IUPAC3-butyl-1-heptylpyridin-1-ium
SMILESCCCCCCC[n+]1cccc(CCCC)c1
InChIInChI=1S/C16H28N/c1-3-5-7-8-9-13-17-14-10-12-16(15-17)11-6-4-2/h10,12,14-15H,3-9,11,13H2,1-2H3/q+1
InChIKeyFNHDRIHPAPLLJG-UHFFFAOYSA-N
MW234.41 g/mol
LogP4.29
Rot. Bonds9

About 3-butyl-1-heptylpyridin-1-ium

3-butyl-1-heptylpyridin-1-ium (PubChem CID 69397498) has the molecular formula C16H28N+ and a molecular weight of 234.41 g/mol. Its IUPAC name is 3-butyl-1-heptylpyridin-1-ium.

Molecular Properties

Compound Name3-butyl-1-heptylpyridin-1-ium
PubChem CID69397498
Molecular FormulaC16H28N+
Molecular Weight234.41 g/mol
Exact Mass234.22
IUPAC Name3-butyl-1-heptylpyridin-1-ium
SMILESCCCCCCC[n+]1cccc(CCCC)c1
InChIInChI=1S/C16H28N/c1-3-5-7-8-9-13-17-14-10-12-16(15-17)11-6-4-2/h10,12,14-15H,3-9,11,13H2,1-2H3/q+1
InChIKeyFNHDRIHPAPLLJG-UHFFFAOYSA-N
XLogP4.29
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 54.29
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

3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-decyl-1-nonylpyridin-1-ium
CID 69391901
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-heptylpyridin-1-ium?
The IUPAC name of 3-butyl-1-heptylpyridin-1-ium (CID 69397498) is 3-butyl-1-heptylpyridin-1-ium.
What is the SMILES notation for 3-butyl-1-heptylpyridin-1-ium?
The canonical SMILES for 3-butyl-1-heptylpyridin-1-ium is CCCCCCC[n+]1cccc(CCCC)c1.
What is the InChIKey of 3-butyl-1-heptylpyridin-1-ium?
The InChIKey is FNHDRIHPAPLLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N/c1-3-5-7-8-9-13-17-14-10-12-16(15-17)11-6-4-2/h10,12,14-15H,3-9,11,13H2,1-2H3/q+1.
What are the key properties of 3-butyl-1-heptylpyridin-1-ium?
3-butyl-1-heptylpyridin-1-ium has a molecular weight of 234.41 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-heptylpyridin-1-ium is sourced from PubChem (CID 69397498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).