1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium

C56H108N+ — CID 69396951

IUPAC1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)[n+]1ccccc1
InChIInChI=1S/C56H108N/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-47-52-56(57-54-49-45-50-55-57,51-46-42-39-36-33-24-21-18-15-12-9-6-3)53-48-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h45,49-50,54-55H,4-44,46-48,51-53H2,1-3H3/q+1
InChIKeyKJMINDMFIDDHSK-UHFFFAOYSA-N
MW795.49 g/mol
LogP20.06
Rot. Bonds48

About 1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium

1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium (PubChem CID 69396951) has the molecular formula C56H108N+ and a molecular weight of 795.49 g/mol. Its IUPAC name is 1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium
PubChem CID69396951
Molecular FormulaC56H108N+
Molecular Weight795.49 g/mol
Exact Mass794.85
IUPAC Name1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)[n+]1ccccc1
InChIInChI=1S/C56H108N/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-47-52-56(57-54-49-45-50-55-57,51-46-42-39-36-33-24-21-18-15-12-9-6-3)53-48-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h45,49-50,54-55H,4-44,46-48,51-53H2,1-3H3/q+1
InChIKeyKJMINDMFIDDHSK-UHFFFAOYSA-N
XLogP20.06
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds48
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.49
LogP ≤ 520.06
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

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
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127
12-bromo-12-undecyltricosane
CID 88743185
1,1,1-tribromononadecane
CID 118275809

Frequently Asked Questions

What is the IUPAC name of 1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium?
The IUPAC name of 1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium (CID 69396951) is 1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium.
What is the SMILES notation for 1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium?
The canonical SMILES for 1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)[n+]1ccccc1.
What is the InChIKey of 1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium?
The InChIKey is KJMINDMFIDDHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H108N/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-47-52-56(57-54-49-45-50-55-57,51-46-42-39-36-33-24-21-18-15-12-9-6-3)53-48-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h45,49-50,54-55H,4-44,46-48,51-53H2,1-3H3/q+1.
What are the key properties of 1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium?
1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium has a molecular weight of 795.49 g/mol, XLogP of 20.06, 48 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium is sourced from PubChem (CID 69396951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).