acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate

C28H35O5P — CID 23192648

IUPACacetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate
SMILESCC(=O)O.CC(=O)[O-].Cc1cccc([P+](CCCO)(c2cccc(C)c2)c2cccc(C)c2)c1
InChIInChI=1S/C24H28OP.2C2H4O2/c1-19-8-4-11-22(16-19)26(15-7-14-25,23-12-5-9-20(2)17-23)24-13-6-10-21(3)18-24;2*1-2(3)4/h4-6,8-13,16-18,25H,7,14-15H2,1-3H3;2*1H3,(H,3,4)/q+1;;/p-1
InChIKeyRFJSCHANGYBLLI-UHFFFAOYSA-M
MW482.56 g/mol
LogP3.14
Rot. Bonds6

About acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate

acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate (PubChem CID 23192648) has the molecular formula C28H35O5P and a molecular weight of 482.56 g/mol. Its IUPAC name is acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate.

Molecular Properties

Compound Nameacetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate
PubChem CID23192648
Molecular FormulaC28H35O5P
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Nameacetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate
SMILESCC(=O)O.CC(=O)[O-].Cc1cccc([P+](CCCO)(c2cccc(C)c2)c2cccc(C)c2)c1
InChIInChI=1S/C24H28OP.2C2H4O2/c1-19-8-4-11-22(16-19)26(15-7-14-25,23-12-5-9-20(2)17-23)24-13-6-10-21(3)18-24;2*1-2(3)4/h4-6,8-13,16-18,25H,7,14-15H2,1-3H3;2*1H3,(H,3,4)/q+1;;/p-1
InChIKeyRFJSCHANGYBLLI-UHFFFAOYSA-M
XLogP3.14
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate
CID 173322044
acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate
CID 23192651
acetic acid;azane;1,3-xylene
CID 21426934
ethyl-tris(3-methylphenyl)phosphanium
CID 18958193
acetic acid;ethyl(triphenyl)phosphanium;phosphane;acetate
CID 173397747
bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate
CID 173362420
(3-amino-3-oxopropyl)-triphenylphosphanium acetate
CID 139243684
3-triphenylphosphaniumylpropanoate;hydrobromide
CID 131665697
azanium 2-(3-methylphenyl)acetate
CID 141323779
dibutyl(diphenyl)phosphanium acetate
CID 175126933
3-methyl-5-triphenylphosphaniumylpentanoate
CID 172859612
(4R)-4-amino-4-(3-methylphenyl)butan-1-ol;hydrochloride
CID 171209897

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate?
The IUPAC name of acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate (CID 23192648) is acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate.
What is the SMILES notation for acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate?
The canonical SMILES for acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate is CC(=O)O.CC(=O)[O-].Cc1cccc([P+](CCCO)(c2cccc(C)c2)c2cccc(C)c2)c1.
What is the InChIKey of acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate?
The InChIKey is RFJSCHANGYBLLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28OP.2C2H4O2/c1-19-8-4-11-22(16-19)26(15-7-14-25,23-12-5-9-20(2)17-23)24-13-6-10-21(3)18-24;2*1-2(3)4/h4-6,8-13,16-18,25H,7,14-15H2,1-3H3;2*1H3,(H,3,4)/q+1;;/p-1.
What are the key properties of acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate?
acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate has a molecular weight of 482.56 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-hydroxypropyl-tris(3-methylphenyl)phosphanium;acetate is sourced from PubChem (CID 23192648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).