bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate

C48H56N2O4P2 — CID 173362420

IUPACbis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CN(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CN(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C22H25NP.2C2H4O2/c2*1-23(2)18-19-24(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;2*1-2(3)4/h2*3-17H,18-19H2,1-2H3;2*1H3,(H,3,4)/q2*+1;;/p-2
InChIKeyZLWZIAVFWDSAST-UHFFFAOYSA-L
MW786.93 g/mol
LogP4.60
Rot. Bonds12

About bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate

bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate (PubChem CID 173362420) has the molecular formula C48H56N2O4P2 and a molecular weight of 786.93 g/mol. Its IUPAC name is bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate.

Molecular Properties

Compound Namebis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate
PubChem CID173362420
Molecular FormulaC48H56N2O4P2
Molecular Weight786.93 g/mol
Exact Mass786.37
IUPAC Namebis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CN(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CN(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C22H25NP.2C2H4O2/c2*1-23(2)18-19-24(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;2*1-2(3)4/h2*3-17H,18-19H2,1-2H3;2*1H3,(H,3,4)/q2*+1;;/p-2
InChIKeyZLWZIAVFWDSAST-UHFFFAOYSA-L
XLogP4.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.93
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate
CID 173362409
(3-amino-3-oxopropyl)-triphenylphosphanium acetate
CID 139243684
3-triphenylphosphaniumylpropanoate;hydrobromide
CID 131665697
acetic acid;ethyl(triphenyl)phosphanium;phosphane;acetate
CID 173397747
3-methyl-5-triphenylphosphaniumylpentanoate
CID 172859612
2-(N-methylanilino)ethyl-triphenylphosphanium
CID 71322750
bis(oxygen(2-));3-triphenylphosphaniumylpropanoate;uranium;dinitrate
CID 139068755
2-[acetyl-[2-(dibenzylamino)ethyl]amino]ethyl-triphenylphosphanium
CID 118685630
N-(2-triphenylphosphaniumylethyl)carbamate
CID 87554015
6-(dimethylamino)-2-oxo-4-phenylhexanoic acid
CID 57180909
dizinc;N-oxidobenzamide;N,N,N',N'-tetramethylethane-1,2-diamine;triacetate
CID 139184959
dibutyl(diphenyl)phosphanium acetate
CID 175126933

Frequently Asked Questions

What is the IUPAC name of bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate?
The IUPAC name of bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate (CID 173362420) is bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate.
What is the SMILES notation for bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate?
The canonical SMILES for bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate is CC(=O)[O-].CC(=O)[O-].CN(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CN(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate?
The InChIKey is ZLWZIAVFWDSAST-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25NP.2C2H4O2/c2*1-23(2)18-19-24(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;2*1-2(3)4/h2*3-17H,18-19H2,1-2H3;2*1H3,(H,3,4)/q2*+1;;/p-2.
What are the key properties of bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate?
bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate has a molecular weight of 786.93 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate is sourced from PubChem (CID 173362420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).