oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide

C12H11Br2N2OP — CID 141066301

IUPACoxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide
SMILESO=P#CC[n+]1ccc(-c2cc[nH+]cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C12H10N2OP.2BrH/c15-16-10-9-14-7-3-12(4-8-14)11-1-5-13-6-2-11;;/h1-8H,9H2;2*1H/q+1;;/p-1
InChIKeyCFCPLLBFSDYIRP-UHFFFAOYSA-M
MW390.02 g/mol
LogP-4.29
Rot. Bonds2

About oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide

oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide (PubChem CID 141066301) has the molecular formula C12H11Br2N2OP and a molecular weight of 390.02 g/mol. Its IUPAC name is oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide.

Molecular Properties

Compound Nameoxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide
PubChem CID141066301
Molecular FormulaC12H11Br2N2OP
Molecular Weight390.02 g/mol
Exact Mass387.90
IUPAC Nameoxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide
SMILESO=P#CC[n+]1ccc(-c2cc[nH+]cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C12H10N2OP.2BrH/c15-16-10-9-14-7-3-12(4-8-14)11-1-5-13-6-2-11;;/h1-8H,9H2;2*1H/q+1;;/p-1
InChIKeyCFCPLLBFSDYIRP-UHFFFAOYSA-M
XLogP-4.29
TPSA35.09 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.02
LogP ≤ 5-4.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide
CID 141066303
4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile
CID 141092925
4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium
CID 102048437
1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
CID 172790212
2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide
CID 139815727
1-(2-propan-2-yloxyethyl)-4-pyridin-1-ium-4-ylpyridin-1-ium
CID 67240890
1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide
CID 67241741
4-pyridin-1-ium-4-ylpyridin-1-ium diiodide
CID 172787266
5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid
CID 102496695
1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539

Frequently Asked Questions

What is the IUPAC name of oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide?
The IUPAC name of oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide (CID 141066301) is oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide.
What is the SMILES notation for oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide?
The canonical SMILES for oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide is O=P#CC[n+]1ccc(-c2cc[nH+]cc2)cc1.[Br-].[Br-].
What is the InChIKey of oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide?
The InChIKey is CFCPLLBFSDYIRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N2OP.2BrH/c15-16-10-9-14-7-3-12(4-8-14)11-1-5-13-6-2-11;;/h1-8H,9H2;2*1H/q+1;;/p-1.
What are the key properties of oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide?
oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide has a molecular weight of 390.02 g/mol, XLogP of -4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide is sourced from PubChem (CID 141066301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).