1-butyl-2-ethylpyridin-1-ium cyanide

C12H18N2 — CID 171571156

IUPAC1-butyl-2-ethylpyridin-1-ium cyanide
SMILESCCCC[n+]1ccccc1CC.[C-]#N
InChIInChI=1S/C11H18N.CN/c1-3-5-9-12-10-7-6-8-11(12)4-2;1-2/h6-8,10H,3-5,9H2,1-2H3;/q+1;-1
InChIKeyXICYJBJCGSZABB-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.43
Rot. Bonds4

About 1-butyl-2-ethylpyridin-1-ium cyanide

1-butyl-2-ethylpyridin-1-ium cyanide (PubChem CID 171571156) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-butyl-2-ethylpyridin-1-ium cyanide.

Molecular Properties

Compound Name1-butyl-2-ethylpyridin-1-ium cyanide
PubChem CID171571156
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-butyl-2-ethylpyridin-1-ium cyanide
SMILESCCCC[n+]1ccccc1CC.[C-]#N
InChIInChI=1S/C11H18N.CN/c1-3-5-9-12-10-7-6-8-11(12)4-2;1-2/h6-8,10H,3-5,9H2,1-2H3;/q+1;-1
InChIKeyXICYJBJCGSZABB-UHFFFAOYSA-N
XLogP2.43
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-decyl-2-ethylpyridin-1-ium cyanide
CID 171570055
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
1-butyl-2-hexylpyridin-1-ium
CID 69233068
2-ethyl-1-hexylpyridin-1-ium acetate
CID 171570105
2-ethyl-1-undecylpyridin-1-ium;methanesulfonate
CID 171570336
2-ethyl-1-heptylpyridin-1-ium;methanesulfonate
CID 171569882
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-butyl-1-dodecylpyridin-1-ium
CID 171570143

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-ethylpyridin-1-ium cyanide?
The IUPAC name of 1-butyl-2-ethylpyridin-1-ium cyanide (CID 171571156) is 1-butyl-2-ethylpyridin-1-ium cyanide.
What is the SMILES notation for 1-butyl-2-ethylpyridin-1-ium cyanide?
The canonical SMILES for 1-butyl-2-ethylpyridin-1-ium cyanide is CCCC[n+]1ccccc1CC.[C-]#N.
What is the InChIKey of 1-butyl-2-ethylpyridin-1-ium cyanide?
The InChIKey is XICYJBJCGSZABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N.CN/c1-3-5-9-12-10-7-6-8-11(12)4-2;1-2/h6-8,10H,3-5,9H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-2-ethylpyridin-1-ium cyanide?
1-butyl-2-ethylpyridin-1-ium cyanide has a molecular weight of 190.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethylpyridin-1-ium cyanide is sourced from PubChem (CID 171571156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).