1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide

C34H58BrN2+ — CID 54607465

IUPAC1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
SMILESCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCC)cc2)cc1.[Br-]
InChIInChI=1S/C34H58N2.BrH/c1-3-5-7-9-11-13-15-17-19-21-27-35-29-23-33(24-30-35)34-25-31-36(32-26-34)28-22-20-18-16-14-12-10-8-6-4-2;/h23-26,29-32H,3-22,27-28H2,1-2H3;1H/q+2;/p-1
InChIKeyANOVZSIDBMVHHB-UHFFFAOYSA-M
MW574.76 g/mol
LogP6.77
Rot. Bonds23

About 1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide

1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide (PubChem CID 54607465) has the molecular formula C34H58BrN2+ and a molecular weight of 574.76 g/mol. Its IUPAC name is 1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide.

Molecular Properties

Compound Name1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
PubChem CID54607465
Molecular FormulaC34H58BrN2+
Molecular Weight574.76 g/mol
Exact Mass573.38
IUPAC Name1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
SMILESCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCC)cc2)cc1.[Br-]
InChIInChI=1S/C34H58N2.BrH/c1-3-5-7-9-11-13-15-17-19-21-27-35-29-23-33(24-30-35)34-25-31-36(32-26-34)28-22-20-18-16-14-12-10-8-6-4-2;/h23-26,29-32H,3-22,27-28H2,1-2H3;1H/q+2;/p-1
InChIKeyANOVZSIDBMVHHB-UHFFFAOYSA-M
XLogP6.77
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 56.77
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-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
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
CID 172790212
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
11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
CID 101273355
1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
CID 174776003
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide?
The IUPAC name of 1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide (CID 54607465) is 1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide.
What is the SMILES notation for 1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide?
The canonical SMILES for 1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide is CCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCC)cc2)cc1.[Br-].
What is the InChIKey of 1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide?
The InChIKey is ANOVZSIDBMVHHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H58N2.BrH/c1-3-5-7-9-11-13-15-17-19-21-27-35-29-23-33(24-30-35)34-25-31-36(32-26-34)28-22-20-18-16-14-12-10-8-6-4-2;/h23-26,29-32H,3-22,27-28H2,1-2H3;1H/q+2;/p-1.
What are the key properties of 1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide?
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide has a molecular weight of 574.76 g/mol, XLogP of 6.77, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide is sourced from PubChem (CID 54607465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).