4-butyl-1-dodecylpyridin-1-ium cyanide

C22H38N2 — CID 171570720

IUPAC4-butyl-1-dodecylpyridin-1-ium cyanide
SMILESCCCCCCCCCCCC[n+]1ccc(CCCC)cc1.[C-]#N
InChIInChI=1S/C21H38N.CN/c1-3-5-7-8-9-10-11-12-13-14-18-22-19-16-21(17-20-22)15-6-4-2;1-2/h16-17,19-20H,3-15,18H2,1-2H3;/q+1;-1
InChIKeyZFDGZOUUPZXMIU-UHFFFAOYSA-N
MW330.56 g/mol
LogP6.33
Rot. Bonds14

About 4-butyl-1-dodecylpyridin-1-ium cyanide

4-butyl-1-dodecylpyridin-1-ium cyanide (PubChem CID 171570720) has the molecular formula C22H38N2 and a molecular weight of 330.56 g/mol. Its IUPAC name is 4-butyl-1-dodecylpyridin-1-ium cyanide.

Molecular Properties

Compound Name4-butyl-1-dodecylpyridin-1-ium cyanide
PubChem CID171570720
Molecular FormulaC22H38N2
Molecular Weight330.56 g/mol
Exact Mass330.30
IUPAC Name4-butyl-1-dodecylpyridin-1-ium cyanide
SMILESCCCCCCCCCCCC[n+]1ccc(CCCC)cc1.[C-]#N
InChIInChI=1S/C21H38N.CN/c1-3-5-7-8-9-10-11-12-13-14-18-22-19-16-21(17-20-22)15-6-4-2;1-2/h16-17,19-20H,3-15,18H2,1-2H3;/q+1;-1
InChIKeyZFDGZOUUPZXMIU-UHFFFAOYSA-N
XLogP6.33
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-dodecylpyridin-1-ium chloride
CID 22164599
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-dodecylpyridin-1-ium cyanide?
The IUPAC name of 4-butyl-1-dodecylpyridin-1-ium cyanide (CID 171570720) is 4-butyl-1-dodecylpyridin-1-ium cyanide.
What is the SMILES notation for 4-butyl-1-dodecylpyridin-1-ium cyanide?
The canonical SMILES for 4-butyl-1-dodecylpyridin-1-ium cyanide is CCCCCCCCCCCC[n+]1ccc(CCCC)cc1.[C-]#N.
What is the InChIKey of 4-butyl-1-dodecylpyridin-1-ium cyanide?
The InChIKey is ZFDGZOUUPZXMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N.CN/c1-3-5-7-8-9-10-11-12-13-14-18-22-19-16-21(17-20-22)15-6-4-2;1-2/h16-17,19-20H,3-15,18H2,1-2H3;/q+1;-1.
What are the key properties of 4-butyl-1-dodecylpyridin-1-ium cyanide?
4-butyl-1-dodecylpyridin-1-ium cyanide has a molecular weight of 330.56 g/mol, XLogP of 6.33, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-dodecylpyridin-1-ium cyanide is sourced from PubChem (CID 171570720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).