(3-amino-3-oxopropyl)-triphenylphosphanium acetate

C23H24NO3P — CID 139243684

IUPAC(3-amino-3-oxopropyl)-triphenylphosphanium acetate
SMILESCC(=O)[O-].NC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20NOP.C2H4O2/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-2(3)4/h1-15H,16-17H2,(H-,22,23);1H3,(H,3,4)
InChIKeyCGLFNAVHBBNFCG-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.61
Rot. Bonds6

About (3-amino-3-oxopropyl)-triphenylphosphanium acetate

(3-amino-3-oxopropyl)-triphenylphosphanium acetate (PubChem CID 139243684) has the molecular formula C23H24NO3P and a molecular weight of 393.42 g/mol. Its IUPAC name is (3-amino-3-oxopropyl)-triphenylphosphanium acetate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl)-triphenylphosphanium acetate
PubChem CID139243684
Molecular FormulaC23H24NO3P
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name(3-amino-3-oxopropyl)-triphenylphosphanium acetate
SMILESCC(=O)[O-].NC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20NOP.C2H4O2/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-2(3)4/h1-15H,16-17H2,(H-,22,23);1H3,(H,3,4)
InChIKeyCGLFNAVHBBNFCG-UHFFFAOYSA-N
XLogP1.61
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.61
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

3-triphenylphosphaniumylpropanoate;hydrobromide
CID 131665697
bis(oxygen(2-));3-triphenylphosphaniumylpropanoate;uranium;dinitrate
CID 139068755
bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate
CID 173362420
2-carboxyethyl(triphenyl)phosphanium;hydrochloride
CID 87824769
acetic acid;ethyl(triphenyl)phosphanium;phosphane;acetate
CID 173397747
3-methyl-5-triphenylphosphaniumylpentanoate
CID 172859612
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate
CID 173362409
2-carboxyethyl(triphenyl)phosphanium;molecular bromine;bromide
CID 102601236
2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium
CID 134958855
N-(2-triphenylphosphaniumylethyl)carbamate
CID 87554015
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl)-triphenylphosphanium acetate?
The IUPAC name of (3-amino-3-oxopropyl)-triphenylphosphanium acetate (CID 139243684) is (3-amino-3-oxopropyl)-triphenylphosphanium acetate.
What is the SMILES notation for (3-amino-3-oxopropyl)-triphenylphosphanium acetate?
The canonical SMILES for (3-amino-3-oxopropyl)-triphenylphosphanium acetate is CC(=O)[O-].NC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-amino-3-oxopropyl)-triphenylphosphanium acetate?
The InChIKey is CGLFNAVHBBNFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NOP.C2H4O2/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-2(3)4/h1-15H,16-17H2,(H-,22,23);1H3,(H,3,4).
What are the key properties of (3-amino-3-oxopropyl)-triphenylphosphanium acetate?
(3-amino-3-oxopropyl)-triphenylphosphanium acetate has a molecular weight of 393.42 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl)-triphenylphosphanium acetate is sourced from PubChem (CID 139243684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).