4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide

C24H29Br2N2O4P — CID 56957459

IUPAC4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide
SMILESCCOP(=O)(CC[n+]1ccc(-c2cc[n+](Cc3ccc(C=O)cc3)cc2)cc1)OCC.[Br-].[Br-]
InChIInChI=1S/C24H29N2O4P.2BrH/c1-3-29-31(28,30-4-2)18-17-25-13-9-23(10-14-25)24-11-15-26(16-12-24)19-21-5-7-22(20-27)8-6-21;;/h5-16,20H,3-4,17-19H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyVGFOJXPEEVTSIW-UHFFFAOYSA-L
MW600.29 g/mol
LogP-1.94
Rot. Bonds11

About 4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide

4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide (PubChem CID 56957459) has the molecular formula C24H29Br2N2O4P and a molecular weight of 600.29 g/mol. Its IUPAC name is 4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide.

Molecular Properties

Compound Name4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide
PubChem CID56957459
Molecular FormulaC24H29Br2N2O4P
Molecular Weight600.29 g/mol
Exact Mass598.02
IUPAC Name4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide
SMILESCCOP(=O)(CC[n+]1ccc(-c2cc[n+](Cc3ccc(C=O)cc3)cc2)cc1)OCC.[Br-].[Br-]
InChIInChI=1S/C24H29N2O4P.2BrH/c1-3-29-31(28,30-4-2)18-17-25-13-9-23(10-14-25)24-11-15-26(16-12-24)19-21-5-7-22(20-27)8-6-21;;/h5-16,20H,3-4,17-19H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyVGFOJXPEEVTSIW-UHFFFAOYSA-L
XLogP-1.94
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.29
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide
CID 56957121
4-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dihexafluorophosphate
CID 56957123
4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride
CID 91970399
diethyl (4-formylphenyl) phosphate
CID 10539111
2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 118617596
2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide
CID 157457778
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
4-[4-(4-ethylphenyl)phenyl]benzaldehyde;formaldehyde;1-phosphorosooxyethane
CID 91380807
2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 175551397
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
CID 19765978
4-(ethoxymethoxymethyl)benzaldehyde
CID 170993765
2-diethoxyphosphorylethylbenzene
CID 3448525

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide?
The IUPAC name of 4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide (CID 56957459) is 4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide.
What is the SMILES notation for 4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide?
The canonical SMILES for 4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide is CCOP(=O)(CC[n+]1ccc(-c2cc[n+](Cc3ccc(C=O)cc3)cc2)cc1)OCC.[Br-].[Br-].
What is the InChIKey of 4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide?
The InChIKey is VGFOJXPEEVTSIW-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29N2O4P.2BrH/c1-3-29-31(28,30-4-2)18-17-25-13-9-23(10-14-25)24-11-15-26(16-12-24)19-21-5-7-22(20-27)8-6-21;;/h5-16,20H,3-4,17-19H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide?
4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide has a molecular weight of 600.29 g/mol, XLogP of -1.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide is sourced from PubChem (CID 56957459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).