1-hexadecylpyridin-1-ium cyanide

C22H38N2 — CID 19373766

IUPAC1-hexadecylpyridin-1-ium cyanide
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.[C-]#N
InChIInChI=1S/C21H38N.CN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2/h15,17-18,20-21H,2-14,16,19H2,1H3;/q+1;-1
InChIKeyBDYQVNNFWPTPQG-UHFFFAOYSA-N
MW330.56 g/mol
LogP6.55
Rot. Bonds15

About 1-hexadecylpyridin-1-ium cyanide

1-hexadecylpyridin-1-ium cyanide (PubChem CID 19373766) has the molecular formula C22H38N2 and a molecular weight of 330.56 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium cyanide.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium cyanide
PubChem CID19373766
Molecular FormulaC22H38N2
Molecular Weight330.56 g/mol
Exact Mass330.30
IUPAC Name1-hexadecylpyridin-1-ium cyanide
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.[C-]#N
InChIInChI=1S/C21H38N.CN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2/h15,17-18,20-21H,2-14,16,19H2,1H3;/q+1;-1
InChIKeyBDYQVNNFWPTPQG-UHFFFAOYSA-N
XLogP6.55
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.55
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

1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127
1-dodecylpyridin-1-ium;iodide;dihydroiodide
CID 173462449
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium cyanide?
The IUPAC name of 1-hexadecylpyridin-1-ium cyanide (CID 19373766) is 1-hexadecylpyridin-1-ium cyanide.
What is the SMILES notation for 1-hexadecylpyridin-1-ium cyanide?
The canonical SMILES for 1-hexadecylpyridin-1-ium cyanide is CCCCCCCCCCCCCCCC[n+]1ccccc1.[C-]#N.
What is the InChIKey of 1-hexadecylpyridin-1-ium cyanide?
The InChIKey is BDYQVNNFWPTPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N.CN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2/h15,17-18,20-21H,2-14,16,19H2,1H3;/q+1;-1.
What are the key properties of 1-hexadecylpyridin-1-ium cyanide?
1-hexadecylpyridin-1-ium cyanide has a molecular weight of 330.56 g/mol, XLogP of 6.55, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium cyanide is sourced from PubChem (CID 19373766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).