acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate

C25H30NO4P — CID 88524753

IUPACacetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate
SMILESCC(=O)O.CC(=O)[O-].CN(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NP.2C2H4O2/c1-22(2)18-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;2*1-2(3)4/h3-17H,18H2,1-2H3;2*1H3,(H,3,4)/q+1;;/p-1
InChIKeyIHQBSXPUVIIORC-UHFFFAOYSA-M
MW439.49 g/mol
LogP2.35
Rot. Bonds5

About acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate

acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate (PubChem CID 88524753) has the molecular formula C25H30NO4P and a molecular weight of 439.49 g/mol. Its IUPAC name is acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate.

Molecular Properties

Compound Nameacetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate
PubChem CID88524753
Molecular FormulaC25H30NO4P
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Nameacetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate
SMILESCC(=O)O.CC(=O)[O-].CN(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NP.2C2H4O2/c1-22(2)18-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;2*1-2(3)4/h3-17H,18H2,1-2H3;2*1H3,(H,3,4)/q+1;;/p-1
InChIKeyIHQBSXPUVIIORC-UHFFFAOYSA-M
XLogP2.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate?
The IUPAC name of acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate (CID 88524753) is acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate.
What is the SMILES notation for acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate?
The canonical SMILES for acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate is CC(=O)O.CC(=O)[O-].CN(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate?
The InChIKey is IHQBSXPUVIIORC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23NP.2C2H4O2/c1-22(2)18-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;2*1-2(3)4/h3-17H,18H2,1-2H3;2*1H3,(H,3,4)/q+1;;/p-1.
What are the key properties of acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate?
acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate has a molecular weight of 439.49 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(dimethylamino)methyl-triphenylphosphanium;acetate is sourced from PubChem (CID 88524753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).