1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride

C17H24BrClN2 — CID 172790212

IUPAC1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
SMILESCCCCCCC[n+]1ccc(-c2cc[nH+]cc2)cc1.[Br-].[Cl-]
InChIInChI=1S/C17H23N2.BrH.ClH/c1-2-3-4-5-6-13-19-14-9-17(10-15-19)16-7-11-18-12-8-16;;/h7-12,14-15H,2-6,13H2,1H3;2*1H/q+1;;/p-1
InChIKeyPLSRBUIQRBFVGJ-UHFFFAOYSA-M
MW371.75 g/mol
LogP-2.57
Rot. Bonds7

About 1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride

1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride (PubChem CID 172790212) has the molecular formula C17H24BrClN2 and a molecular weight of 371.75 g/mol. Its IUPAC name is 1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride.

Molecular Properties

Compound Name1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
PubChem CID172790212
Molecular FormulaC17H24BrClN2
Molecular Weight371.75 g/mol
Exact Mass370.08
IUPAC Name1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
SMILESCCCCCCC[n+]1ccc(-c2cc[nH+]cc2)cc1.[Br-].[Cl-]
InChIInChI=1S/C17H23N2.BrH.ClH/c1-2-3-4-5-6-13-19-14-9-17(10-15-19)16-7-11-18-12-8-16;;/h7-12,14-15H,2-6,13H2,1H3;2*1H/q+1;;/p-1
InChIKeyPLSRBUIQRBFVGJ-UHFFFAOYSA-M
XLogP-2.57
TPSA18.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 5-2.57
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-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
4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
CID 174776003
1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide
CID 67241741
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride?
The IUPAC name of 1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride (CID 172790212) is 1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride.
What is the SMILES notation for 1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride?
The canonical SMILES for 1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride is CCCCCCC[n+]1ccc(-c2cc[nH+]cc2)cc1.[Br-].[Cl-].
What is the InChIKey of 1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride?
The InChIKey is PLSRBUIQRBFVGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N2.BrH.ClH/c1-2-3-4-5-6-13-19-14-9-17(10-15-19)16-7-11-18-12-8-16;;/h7-12,14-15H,2-6,13H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of 1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride?
1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride has a molecular weight of 371.75 g/mol, XLogP of -2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride is sourced from PubChem (CID 172790212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).