2-butyl-1-dodecylpyridin-1-ium

C21H38N+ — CID 171570143

IUPAC2-butyl-1-dodecylpyridin-1-ium
SMILESCCCCCCCCCCCC[n+]1ccccc1CCCC
InChIInChI=1S/C21H38N/c1-3-5-7-8-9-10-11-12-13-15-19-22-20-16-14-18-21(22)17-6-4-2/h14,16,18,20H,3-13,15,17,19H2,1-2H3/q+1
InChIKeyBOPVTFNPLLBLBR-UHFFFAOYSA-N
MW304.54 g/mol
LogP6.24
Rot. Bonds14

About 2-butyl-1-dodecylpyridin-1-ium

2-butyl-1-dodecylpyridin-1-ium (PubChem CID 171570143) has the molecular formula C21H38N+ and a molecular weight of 304.54 g/mol. Its IUPAC name is 2-butyl-1-dodecylpyridin-1-ium.

Molecular Properties

Compound Name2-butyl-1-dodecylpyridin-1-ium
PubChem CID171570143
Molecular FormulaC21H38N+
Molecular Weight304.54 g/mol
Exact Mass304.30
IUPAC Name2-butyl-1-dodecylpyridin-1-ium
SMILESCCCCCCCCCCCC[n+]1ccccc1CCCC
InChIInChI=1S/C21H38N/c1-3-5-7-8-9-10-11-12-13-15-19-22-20-16-14-18-21(22)17-6-4-2/h14,16,18,20H,3-13,15,17,19H2,1-2H3/q+1
InChIKeyBOPVTFNPLLBLBR-UHFFFAOYSA-N
XLogP6.24
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 56.24
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
1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide
CID 11007274
1-butyl-2-hexylpyridin-1-ium
CID 69233068
1-heptyl-2-propylpyridin-1-ium fluoride
CID 171570135
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-ethyl-1-hexylpyridin-1-ium fluoride
CID 171571226
1-butyl-2-propylpyridin-1-ium fluoride
CID 171569920
2-decyl-1-ethylpyridin-1-ium
CID 86100946

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-dodecylpyridin-1-ium?
The IUPAC name of 2-butyl-1-dodecylpyridin-1-ium (CID 171570143) is 2-butyl-1-dodecylpyridin-1-ium.
What is the SMILES notation for 2-butyl-1-dodecylpyridin-1-ium?
The canonical SMILES for 2-butyl-1-dodecylpyridin-1-ium is CCCCCCCCCCCC[n+]1ccccc1CCCC.
What is the InChIKey of 2-butyl-1-dodecylpyridin-1-ium?
The InChIKey is BOPVTFNPLLBLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N/c1-3-5-7-8-9-10-11-12-13-15-19-22-20-16-14-18-21(22)17-6-4-2/h14,16,18,20H,3-13,15,17,19H2,1-2H3/q+1.
What are the key properties of 2-butyl-1-dodecylpyridin-1-ium?
2-butyl-1-dodecylpyridin-1-ium has a molecular weight of 304.54 g/mol, XLogP of 6.24, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-dodecylpyridin-1-ium is sourced from PubChem (CID 171570143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).