1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide

C20H24Br3N2O2+ — CID 54612213

IUPAC1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide
SMILESO=C(CCCCCCC(=O)C[n+]1ccccc1Br)C[n+]1ccccc1Br.[Br-]
InChIInChI=1S/C20H24Br2N2O2.BrH/c21-19-11-5-7-13-23(19)15-17(25)9-3-1-2-4-10-18(26)16-24-14-8-6-12-20(24)22;/h5-8,11-14H,1-4,9-10,15-16H2;1H/q+2;/p-1
InChIKeyGZKZBYPOXQGZTR-UHFFFAOYSA-M
MW564.14 g/mol
LogP0.97
Rot. Bonds11

About 1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide

1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide (PubChem CID 54612213) has the molecular formula C20H24Br3N2O2+ and a molecular weight of 564.14 g/mol. Its IUPAC name is 1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide.

Molecular Properties

Compound Name1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide
PubChem CID54612213
Molecular FormulaC20H24Br3N2O2+
Molecular Weight564.14 g/mol
Exact Mass560.94
IUPAC Name1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide
SMILESO=C(CCCCCCC(=O)C[n+]1ccccc1Br)C[n+]1ccccc1Br.[Br-]
InChIInChI=1S/C20H24Br2N2O2.BrH/c21-19-11-5-7-13-23(19)15-17(25)9-3-1-2-4-10-18(26)16-24-14-8-6-12-20(24)22;/h5-8,11-14H,1-4,9-10,15-16H2;1H/q+2;/p-1
InChIKeyGZKZBYPOXQGZTR-UHFFFAOYSA-M
XLogP0.97
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.14
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
CID 21177477
2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
CID 15210658
benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide
CID 45145160
1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide
CID 163329449
2-bromo-1-docosylpyridin-1-ium
CID 174958496
1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one
CID 66697224
1,1'-biphenyl;heptadecan-9-one
CID 19613965
1,9-diphenylnonan-5-one
CID 23467830
benzenethiol;hexanedioic acid
CID 70583090
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
2-(2-aminopyridin-1-ium-1-yl)acetamide
CID 174791987
8-oxo-9-phenylnonanoic acid
CID 58119944

Frequently Asked Questions

What is the IUPAC name of 1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide?
The IUPAC name of 1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide (CID 54612213) is 1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide.
What is the SMILES notation for 1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide?
The canonical SMILES for 1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide is O=C(CCCCCCC(=O)C[n+]1ccccc1Br)C[n+]1ccccc1Br.[Br-].
What is the InChIKey of 1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide?
The InChIKey is GZKZBYPOXQGZTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24Br2N2O2.BrH/c21-19-11-5-7-13-23(19)15-17(25)9-3-1-2-4-10-18(26)16-24-14-8-6-12-20(24)22;/h5-8,11-14H,1-4,9-10,15-16H2;1H/q+2;/p-1.
What are the key properties of 1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide?
1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide has a molecular weight of 564.14 g/mol, XLogP of 0.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide is sourced from PubChem (CID 54612213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).