1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide

C26H42Br2N2 — CID 67241741

IUPAC1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide
SMILESCCCCCCCCC(CCCCCC)C[n+]1ccc(-c2cc[nH+]cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C26H41N2.2BrH/c1-3-5-7-9-10-12-14-24(13-11-8-6-4-2)23-28-21-17-26(18-22-28)25-15-19-27-20-16-25;;/h15-22,24H,3-14,23H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyAPXQYNWWHBJIPT-UHFFFAOYSA-M
MW542.44 g/mol
LogP0.80
Rot. Bonds15

About 1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide

1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide (PubChem CID 67241741) has the molecular formula C26H42Br2N2 and a molecular weight of 542.44 g/mol. Its IUPAC name is 1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide.

Molecular Properties

Compound Name1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide
PubChem CID67241741
Molecular FormulaC26H42Br2N2
Molecular Weight542.44 g/mol
Exact Mass540.17
IUPAC Name1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide
SMILESCCCCCCCCC(CCCCCC)C[n+]1ccc(-c2cc[nH+]cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C26H41N2.2BrH/c1-3-5-7-9-10-12-14-24(13-11-8-6-4-2)23-28-21-17-26(18-22-28)25-15-19-27-20-16-25;;/h15-22,24H,3-14,23H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyAPXQYNWWHBJIPT-UHFFFAOYSA-M
XLogP0.80
TPSA18.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 50.80
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-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
CID 172790212
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride
CID 24812490
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881

Frequently Asked Questions

What is the IUPAC name of 1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide?
The IUPAC name of 1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide (CID 67241741) is 1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide.
What is the SMILES notation for 1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide?
The canonical SMILES for 1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide is CCCCCCCCC(CCCCCC)C[n+]1ccc(-c2cc[nH+]cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide?
The InChIKey is APXQYNWWHBJIPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H41N2.2BrH/c1-3-5-7-9-10-12-14-24(13-11-8-6-4-2)23-28-21-17-26(18-22-28)25-15-19-27-20-16-25;;/h15-22,24H,3-14,23H2,1-2H3;2*1H/q+1;;/p-1.
What are the key properties of 1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide?
1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide has a molecular weight of 542.44 g/mol, XLogP of 0.80, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide is sourced from PubChem (CID 67241741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).