3-butyl-1-octadecylpyridin-1-ium

C27H50N+ — CID 69394890

IUPAC3-butyl-1-octadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1cccc(CCCC)c1
InChIInChI=1S/C27H50N/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-25-21-23-27(26-28)22-6-4-2/h21,23,25-26H,3-20,22,24H2,1-2H3/q+1
InChIKeyKMFNIDPJPHAFAP-UHFFFAOYSA-N
MW388.70 g/mol
LogP8.58
Rot. Bonds20

About 3-butyl-1-octadecylpyridin-1-ium

3-butyl-1-octadecylpyridin-1-ium (PubChem CID 69394890) has the molecular formula C27H50N+ and a molecular weight of 388.70 g/mol. Its IUPAC name is 3-butyl-1-octadecylpyridin-1-ium.

Molecular Properties

Compound Name3-butyl-1-octadecylpyridin-1-ium
PubChem CID69394890
Molecular FormulaC27H50N+
Molecular Weight388.70 g/mol
Exact Mass388.39
IUPAC Name3-butyl-1-octadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1cccc(CCCC)c1
InChIInChI=1S/C27H50N/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-25-21-23-27(26-28)22-6-4-2/h21,23,25-26H,3-20,22,24H2,1-2H3/q+1
InChIKeyKMFNIDPJPHAFAP-UHFFFAOYSA-N
XLogP8.58
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 58.58
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-heptylpyridin-1-ium
CID 69397498
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200
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
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-octadecylpyridin-1-ium?
The IUPAC name of 3-butyl-1-octadecylpyridin-1-ium (CID 69394890) is 3-butyl-1-octadecylpyridin-1-ium.
What is the SMILES notation for 3-butyl-1-octadecylpyridin-1-ium?
The canonical SMILES for 3-butyl-1-octadecylpyridin-1-ium is CCCCCCCCCCCCCCCCCC[n+]1cccc(CCCC)c1.
What is the InChIKey of 3-butyl-1-octadecylpyridin-1-ium?
The InChIKey is KMFNIDPJPHAFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-25-21-23-27(26-28)22-6-4-2/h21,23,25-26H,3-20,22,24H2,1-2H3/q+1.
What are the key properties of 3-butyl-1-octadecylpyridin-1-ium?
3-butyl-1-octadecylpyridin-1-ium has a molecular weight of 388.70 g/mol, XLogP of 8.58, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-octadecylpyridin-1-ium is sourced from PubChem (CID 69394890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).