triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate

C28H30ClO4P — CID 139062047

IUPACtriphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate
SMILESCOc1cc(OC)c(OC)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cl-]
InChIInChI=1S/C28H28O3P.ClH.H2O/c1-29-26-20-28(31-3)27(30-2)19-22(26)21-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;;/h4-20H,21H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKeyDKNWWECADTWRKF-UHFFFAOYSA-M
MW496.97 g/mol
LogP1.39
Rot. Bonds8

About triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate

triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate (PubChem CID 139062047) has the molecular formula C28H30ClO4P and a molecular weight of 496.97 g/mol. Its IUPAC name is triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate.

Molecular Properties

Compound Nametriphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate
PubChem CID139062047
Molecular FormulaC28H30ClO4P
Molecular Weight496.97 g/mol
Exact Mass496.16
IUPAC Nametriphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate
SMILESCOc1cc(OC)c(OC)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cl-]
InChIInChI=1S/C28H28O3P.ClH.H2O/c1-29-26-20-28(31-3)27(30-2)19-22(26)21-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;;/h4-20H,21H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKeyDKNWWECADTWRKF-UHFFFAOYSA-M
XLogP1.39
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium
CID 87697377
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium chloride
CID 10552678
(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
CID 161133355
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760
(5-methoxy-2-phenylmethoxyphenyl)methyl-triphenylphosphanium
CID 122368996
trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium
CID 102355418
[2-(methoxymethoxy)phenyl]methyl-triphenylphosphanium chloride
CID 19423996
(2-chloro-5-methoxyphenyl)methyl-triphenylphosphanium
CID 58901861
(4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide
CID 86613401
(2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride
CID 88763718
[4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium
CID 101025478

Frequently Asked Questions

What is the IUPAC name of triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate?
The IUPAC name of triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate (CID 139062047) is triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate.
What is the SMILES notation for triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate?
The canonical SMILES for triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate is COc1cc(OC)c(OC)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cl-].
What is the InChIKey of triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate?
The InChIKey is DKNWWECADTWRKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28O3P.ClH.H2O/c1-29-26-20-28(31-3)27(30-2)19-22(26)21-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;;/h4-20H,21H2,1-3H3;1H;1H2/q+1;;/p-1.
What are the key properties of triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate?
triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate has a molecular weight of 496.97 g/mol, XLogP of 1.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate is sourced from PubChem (CID 139062047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).