trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium

C56H66N2O2P2+4 — CID 102355418

IUPACtrimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium
SMILESC[N+](C)(C)CCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OCCC[N+](C)(C)C)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C56H66N2O2P2/c1-57(2,3)39-25-41-59-55-43-48(46-62(52-33-19-10-20-34-52,53-35-21-11-22-36-53)54-37-23-12-24-38-54)56(60-42-26-40-58(4,5)6)44-47(55)45-61(49-27-13-7-14-28-49,50-29-15-8-16-30-50)51-31-17-9-18-32-51/h7-24,27-38,43-44H,25-26,39-42,45-46H2,1-6H3/q+4
InChIKeyMUOOAYYIBSNYHV-UHFFFAOYSA-N
MW861.10 g/mol
LogP9.62
Rot. Bonds20

About trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium

trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium (PubChem CID 102355418) has the molecular formula C56H66N2O2P2+4 and a molecular weight of 861.10 g/mol. Its IUPAC name is trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium
PubChem CID102355418
Molecular FormulaC56H66N2O2P2+4
Molecular Weight861.10 g/mol
Exact Mass860.46
IUPAC Nametrimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium
SMILESC[N+](C)(C)CCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OCCC[N+](C)(C)C)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C56H66N2O2P2/c1-57(2,3)39-25-41-59-55-43-48(46-62(52-33-19-10-20-34-52,53-35-21-11-22-36-53)54-37-23-12-24-38-54)56(60-42-26-40-58(4,5)6)44-47(55)45-61(49-27-13-7-14-28-49,50-29-15-8-16-30-50)51-31-17-9-18-32-51/h7-24,27-38,43-44H,25-26,39-42,45-46H2,1-6H3/q+4
InChIKeyMUOOAYYIBSNYHV-UHFFFAOYSA-N
XLogP9.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.10
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate
CID 139062047
triphenyl-[[2-(2-phenylethoxy)phenyl]methyl]phosphanium
CID 20764205
(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
(5-methoxy-2-phenylmethoxyphenyl)methyl-triphenylphosphanium
CID 122368996
[4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium
CID 101025478
[2-(methoxymethoxy)phenyl]methyl-triphenylphosphanium chloride
CID 19423996
triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium
CID 86735910
trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
(2-methylphenyl)methyl-triphenylphosphanium iodide
CID 169490817
[2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide
CID 23655557
(2-ethylphenyl)methyl-triphenylphosphanium bromide
CID 87630511
triphenyl-[(2-phenylmethoxyphenyl)methyl]phosphanium chloride
CID 19423967

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium?
The IUPAC name of trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium (CID 102355418) is trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium?
The canonical SMILES for trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium is C[N+](C)(C)CCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(OCCC[N+](C)(C)C)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium?
The InChIKey is MUOOAYYIBSNYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66N2O2P2/c1-57(2,3)39-25-41-59-55-43-48(46-62(52-33-19-10-20-34-52,53-35-21-11-22-36-53)54-37-23-12-24-38-54)56(60-42-26-40-58(4,5)6)44-47(55)45-61(49-27-13-7-14-28-49,50-29-15-8-16-30-50)51-31-17-9-18-32-51/h7-24,27-38,43-44H,25-26,39-42,45-46H2,1-6H3/q+4.
What are the key properties of trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium?
trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium has a molecular weight of 861.10 g/mol, XLogP of 9.62, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium is sourced from PubChem (CID 102355418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).