azane;1-docosylpyridin-1-ium;chloride;hydrochloride

C27H54Cl2N2 — CID 174856827

IUPACazane;1-docosylpyridin-1-ium;chloride;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1.Cl.N.[Cl-]
InChIInChI=1S/C27H50N.2ClH.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;;;/h21,23-24,26-27H,2-20,22,25H2,1H3;2*1H;1H3/q+1;;;/p-1
InChIKeyATEALBUAVKPESM-UHFFFAOYSA-M
MW477.65 g/mol
LogP6.38
Rot. Bonds21

About azane;1-docosylpyridin-1-ium;chloride;hydrochloride

azane;1-docosylpyridin-1-ium;chloride;hydrochloride (PubChem CID 174856827) has the molecular formula C27H54Cl2N2 and a molecular weight of 477.65 g/mol. Its IUPAC name is azane;1-docosylpyridin-1-ium;chloride;hydrochloride.

Molecular Properties

Compound Nameazane;1-docosylpyridin-1-ium;chloride;hydrochloride
PubChem CID174856827
Molecular FormulaC27H54Cl2N2
Molecular Weight477.65 g/mol
Exact Mass476.37
IUPAC Nameazane;1-docosylpyridin-1-ium;chloride;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1.Cl.N.[Cl-]
InChIInChI=1S/C27H50N.2ClH.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;;;/h21,23-24,26-27H,2-20,22,25H2,1H3;2*1H;1H3/q+1;;;/p-1
InChIKeyATEALBUAVKPESM-UHFFFAOYSA-M
XLogP6.38
TPSA38.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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;hydrochloride
CID 22717447
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium;methanamine;chloride
CID 173138894
azane;1-tetradecylpyridin-1-ium;bromide;hydrobromide
CID 175324484
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
1-tridecylpyridin-1-ium iodide
CID 71429526
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127

Frequently Asked Questions

What is the IUPAC name of azane;1-docosylpyridin-1-ium;chloride;hydrochloride?
The IUPAC name of azane;1-docosylpyridin-1-ium;chloride;hydrochloride (CID 174856827) is azane;1-docosylpyridin-1-ium;chloride;hydrochloride.
What is the SMILES notation for azane;1-docosylpyridin-1-ium;chloride;hydrochloride?
The canonical SMILES for azane;1-docosylpyridin-1-ium;chloride;hydrochloride is CCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1.Cl.N.[Cl-].
What is the InChIKey of azane;1-docosylpyridin-1-ium;chloride;hydrochloride?
The InChIKey is ATEALBUAVKPESM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H50N.2ClH.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;;;/h21,23-24,26-27H,2-20,22,25H2,1H3;2*1H;1H3/q+1;;;/p-1.
What are the key properties of azane;1-docosylpyridin-1-ium;chloride;hydrochloride?
azane;1-docosylpyridin-1-ium;chloride;hydrochloride has a molecular weight of 477.65 g/mol, XLogP of 6.38, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-docosylpyridin-1-ium;chloride;hydrochloride is sourced from PubChem (CID 174856827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).