acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate

C33H37O4P — CID 23192651

IUPACacetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate
SMILESCC(=O)O.CC(=O)[O-].Cc1ccc(C[P+](c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)cc1
InChIInChI=1S/C29H30P.2C2H4O2/c1-22-14-16-26(17-15-22)21-30(27-11-5-8-23(2)18-27,28-12-6-9-24(3)19-28)29-13-7-10-25(4)20-29;2*1-2(3)4/h5-20H,21H2,1-4H3;2*1H3,(H,3,4)/q+1;;/p-1
InChIKeyVVSQUFPQEQLOQW-UHFFFAOYSA-M
MW528.63 g/mol
LogP5.26
Rot. Bonds5

About acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate

acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate (PubChem CID 23192651) has the molecular formula C33H37O4P and a molecular weight of 528.63 g/mol. Its IUPAC name is acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate.

Molecular Properties

Compound Nameacetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate
PubChem CID23192651
Molecular FormulaC33H37O4P
Molecular Weight528.63 g/mol
Exact Mass528.24
IUPAC Nameacetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate
SMILESCC(=O)O.CC(=O)[O-].Cc1ccc(C[P+](c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)cc1
InChIInChI=1S/C29H30P.2C2H4O2/c1-22-14-16-26(17-15-22)21-30(27-11-5-8-23(2)18-27,28-12-6-9-24(3)19-28)29-13-7-10-25(4)20-29;2*1-2(3)4/h5-20H,21H2,1-4H3;2*1H3,(H,3,4)/q+1;;/p-1
InChIKeyVVSQUFPQEQLOQW-UHFFFAOYSA-M
XLogP5.26
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3,4-dichlorophenyl)methyl-tris(3-methylphenyl)phosphanium chloride
CID 19009660
(3-methoxyphenyl)methyl-tris(3-methylphenyl)phosphanium
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(4-butoxyphenyl)methyl-triphenylphosphanium acetate
CID 87191199
3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium
CID 22416421
acetic acid;azane;1,3-xylene
CID 21426934
ethyl-tris(3-methylphenyl)phosphanium
CID 18958193
disodium;2-[(3-methylphenyl)methyl]butanedioate
CID 168862255
azanium 2-(3-methylphenyl)acetate
CID 141323779
benzyl(triphenyl)phosphanium;octadecanoate
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Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate?
The IUPAC name of acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate (CID 23192651) is acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate.
What is the SMILES notation for acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate?
The canonical SMILES for acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate is CC(=O)O.CC(=O)[O-].Cc1ccc(C[P+](c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)cc1.
What is the InChIKey of acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate?
The InChIKey is VVSQUFPQEQLOQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30P.2C2H4O2/c1-22-14-16-26(17-15-22)21-30(27-11-5-8-23(2)18-27,28-12-6-9-24(3)19-28)29-13-7-10-25(4)20-29;2*1-2(3)4/h5-20H,21H2,1-4H3;2*1H3,(H,3,4)/q+1;;/p-1.
What are the key properties of acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate?
acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate has a molecular weight of 528.63 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate is sourced from PubChem (CID 23192651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).