1-butyl-2-hexylpyridin-1-ium

C15H26N+ — CID 69233068

IUPAC1-butyl-2-hexylpyridin-1-ium
SMILESCCCCCCc1cccc[n+]1CCCC
InChIInChI=1S/C15H26N/c1-3-5-7-8-11-15-12-9-10-14-16(15)13-6-4-2/h9-10,12,14H,3-8,11,13H2,1-2H3/q+1
InChIKeyYSHQQQLHARSCHY-UHFFFAOYSA-N
MW220.38 g/mol
LogP3.90
Rot. Bonds8

About 1-butyl-2-hexylpyridin-1-ium

1-butyl-2-hexylpyridin-1-ium (PubChem CID 69233068) has the molecular formula C15H26N+ and a molecular weight of 220.38 g/mol. Its IUPAC name is 1-butyl-2-hexylpyridin-1-ium.

Molecular Properties

Compound Name1-butyl-2-hexylpyridin-1-ium
PubChem CID69233068
Molecular FormulaC15H26N+
Molecular Weight220.38 g/mol
Exact Mass220.21
IUPAC Name1-butyl-2-hexylpyridin-1-ium
SMILESCCCCCCc1cccc[n+]1CCCC
InChIInChI=1S/C15H26N/c1-3-5-7-8-11-15-12-9-10-14-16(15)13-6-4-2/h9-10,12,14H,3-8,11,13H2,1-2H3/q+1
InChIKeyYSHQQQLHARSCHY-UHFFFAOYSA-N
XLogP3.90
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 53.90
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

2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 101475531
2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 102323866
2-pentyl-1-[12-(2-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium
CID 24865578
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303
1-decyl-2-octylpyridin-1-ium chloride
CID 67784709
2-butyl-1-dodecylpyridin-1-ium
CID 171570143
1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide
CID 11007274
1-heptyl-2-propylpyridin-1-ium fluoride
CID 171570135
2-decyl-1-ethylpyridin-1-ium
CID 86100946
1-butyl-2-propylpyridin-1-ium fluoride
CID 171569920
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-ethyl-1-hexylpyridin-1-ium fluoride
CID 171571226

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-hexylpyridin-1-ium?
The IUPAC name of 1-butyl-2-hexylpyridin-1-ium (CID 69233068) is 1-butyl-2-hexylpyridin-1-ium.
What is the SMILES notation for 1-butyl-2-hexylpyridin-1-ium?
The canonical SMILES for 1-butyl-2-hexylpyridin-1-ium is CCCCCCc1cccc[n+]1CCCC.
What is the InChIKey of 1-butyl-2-hexylpyridin-1-ium?
The InChIKey is YSHQQQLHARSCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N/c1-3-5-7-8-11-15-12-9-10-14-16(15)13-6-4-2/h9-10,12,14H,3-8,11,13H2,1-2H3/q+1.
What are the key properties of 1-butyl-2-hexylpyridin-1-ium?
1-butyl-2-hexylpyridin-1-ium has a molecular weight of 220.38 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-hexylpyridin-1-ium is sourced from PubChem (CID 69233068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).