ethyl-tris(4-methylphenyl)phosphanium acetate

C25H29O2P — CID 18544204

IUPACethyl-tris(4-methylphenyl)phosphanium acetate
SMILESCC(=O)[O-].CC[P+](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C23H26P.C2H4O2/c1-5-24(21-12-6-18(2)7-13-21,22-14-8-19(3)9-15-22)23-16-10-20(4)11-17-23;1-2(3)4/h6-17H,5H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyTXVGXTHMPVOUBI-UHFFFAOYSA-M
MW392.48 g/mol
LogP3.68
Rot. Bonds4

About ethyl-tris(4-methylphenyl)phosphanium acetate

ethyl-tris(4-methylphenyl)phosphanium acetate (PubChem CID 18544204) has the molecular formula C25H29O2P and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl-tris(4-methylphenyl)phosphanium acetate.

Molecular Properties

Compound Nameethyl-tris(4-methylphenyl)phosphanium acetate
PubChem CID18544204
Molecular FormulaC25H29O2P
Molecular Weight392.48 g/mol
Exact Mass392.19
IUPAC Nameethyl-tris(4-methylphenyl)phosphanium acetate
SMILESCC(=O)[O-].CC[P+](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C23H26P.C2H4O2/c1-5-24(21-12-6-18(2)7-13-21,22-14-8-19(3)9-15-22)23-16-10-20(4)11-17-23;1-2(3)4/h6-17H,5H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyTXVGXTHMPVOUBI-UHFFFAOYSA-M
XLogP3.68
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-tris(4-methylphenyl)phosphanium acetate?
The IUPAC name of ethyl-tris(4-methylphenyl)phosphanium acetate (CID 18544204) is ethyl-tris(4-methylphenyl)phosphanium acetate.
What is the SMILES notation for ethyl-tris(4-methylphenyl)phosphanium acetate?
The canonical SMILES for ethyl-tris(4-methylphenyl)phosphanium acetate is CC(=O)[O-].CC[P+](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of ethyl-tris(4-methylphenyl)phosphanium acetate?
The InChIKey is TXVGXTHMPVOUBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26P.C2H4O2/c1-5-24(21-12-6-18(2)7-13-21,22-14-8-19(3)9-15-22)23-16-10-20(4)11-17-23;1-2(3)4/h6-17H,5H2,1-4H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of ethyl-tris(4-methylphenyl)phosphanium acetate?
ethyl-tris(4-methylphenyl)phosphanium acetate has a molecular weight of 392.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-tris(4-methylphenyl)phosphanium acetate is sourced from PubChem (CID 18544204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).