[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium

C28H25NO4P+ — CID 56935297

IUPAC[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium
SMILESCOC(=O)c1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(=O)OC)n1
InChIInChI=1S/C28H25NO4P/c1-32-27(30)25-18-21(19-26(29-25)28(31)33-2)20-34(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19H,20H2,1-2H3/q+1
InChIKeyIQRDYDNUYMAAMB-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.15
Rot. Bonds7

About [2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium

[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium (PubChem CID 56935297) has the molecular formula C28H25NO4P+ and a molecular weight of 470.49 g/mol. Its IUPAC name is [2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium
PubChem CID56935297
Molecular FormulaC28H25NO4P+
Molecular Weight470.49 g/mol
Exact Mass470.15
IUPAC Name[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium
SMILESCOC(=O)c1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(=O)OC)n1
InChIInChI=1S/C28H25NO4P/c1-32-27(30)25-18-21(19-26(29-25)28(31)33-2)20-34(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19H,20H2,1-2H3/q+1
InChIKeyIQRDYDNUYMAAMB-UHFFFAOYSA-N
XLogP4.15
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
CID 139074272
(3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium
CID 18789576
[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide
CID 88721522
benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium
CID 22376767
dimethyl 4-propylpyridine-2,6-dicarboxylate
CID 138532950
(5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium
CID 121305797
(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
CID 161133355
(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide
CID 165028845
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium chloride
CID 10552678
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760
[3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium
CID 130412943
methyl 4-propan-2-ylquinoline-2-carboxylate
CID 138515929

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium?
The IUPAC name of [2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium (CID 56935297) is [2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium.
What is the SMILES notation for [2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium?
The canonical SMILES for [2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium is COC(=O)c1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(=O)OC)n1.
What is the InChIKey of [2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium?
The InChIKey is IQRDYDNUYMAAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4P/c1-32-27(30)25-18-21(19-26(29-25)28(31)33-2)20-34(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19H,20H2,1-2H3/q+1.
What are the key properties of [2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium?
[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium has a molecular weight of 470.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium is sourced from PubChem (CID 56935297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).