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

C14H13Br2N2OP — CID 141066303

IUPAC2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide
SMILESC=C[n+]1ccc(-c2cc[n+](CC#P=O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C14H13N2OP.2BrH/c1-2-15-7-3-13(4-8-15)14-5-9-16(10-6-14)11-12-18-17;;/h2-10H,1,11H2;2*1H/q+2;;/p-2
InChIKeyLHAGSYLIVRQUOW-UHFFFAOYSA-L
MW416.05 g/mol
LogP-3.71
Rot. Bonds3

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

2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide (PubChem CID 141066303) has the molecular formula C14H13Br2N2OP and a molecular weight of 416.05 g/mol. Its IUPAC name is 2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide.

Molecular Properties

Compound Name2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide
PubChem CID141066303
Molecular FormulaC14H13Br2N2OP
Molecular Weight416.05 g/mol
Exact Mass413.91
IUPAC Name2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide
SMILESC=C[n+]1ccc(-c2cc[n+](CC#P=O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C14H13N2OP.2BrH/c1-2-15-7-3-13(4-8-15)14-5-9-16(10-6-14)11-12-18-17;;/h2-10H,1,11H2;2*1H/q+2;;/p-2
InChIKeyLHAGSYLIVRQUOW-UHFFFAOYSA-L
XLogP-3.71
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.05
LogP ≤ 5-3.71
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'}

Analyze 2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide with MolForge

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Related Compounds

oxo-[2-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)ethylidyne]-λ5-phosphane dibromide
CID 141066301
4-[4-[1-[2-(oxo-λ5-phosphanylidyne)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile
CID 141092925
2-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide
CID 139815727
2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile
CID 71377277
1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
CID 72696578
oxo-[2-[4-[1-(2-oxophosphaniumylideneethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylidene]phosphanium
CID 140507992
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-methyl-4-[1-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 157277312
4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide
CID 56957121
4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene
CID 90739457
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 5158745
2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol
CID 102347204

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide?
The IUPAC name of 2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide (CID 141066303) is 2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide.
What is the SMILES notation for 2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide?
The canonical SMILES for 2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide is C=C[n+]1ccc(-c2cc[n+](CC#P=O)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide?
The InChIKey is LHAGSYLIVRQUOW-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H13N2OP.2BrH/c1-2-15-7-3-13(4-8-15)14-5-9-16(10-6-14)11-12-18-17;;/h2-10H,1,11H2;2*1H/q+2;;/p-2.
What are the key properties of 2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide?
2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide has a molecular weight of 416.05 g/mol, XLogP of -3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylidyne-oxo-λ5-phosphane dibromide is sourced from PubChem (CID 141066303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).