(3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate

C23H24NO3P — CID 139243691

IUPAC(3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate
SMILESCC(=O)[O-].[2H]C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(N)=O
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)/i16D;
InChIKeyCGLFNAVHBBNFCG-SMPZMVICSA-N
MW394.43 g/mol
LogP1.61
Rot. Bonds6

About (3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate

(3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate (PubChem CID 139243691) has the molecular formula C23H24NO3P and a molecular weight of 394.43 g/mol. Its IUPAC name is (3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate.

Molecular Properties

Compound Name(3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate
PubChem CID139243691
Molecular FormulaC23H24NO3P
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate
SMILESCC(=O)[O-].[2H]C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(N)=O
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)/i16D;
InChIKeyCGLFNAVHBBNFCG-SMPZMVICSA-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 ≤ 500394.43
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

Acetic acid, 2-(triphenylphosphoranylidene)-, methyl ester
CID 17453
(2-Methoxy-2-oxoethyl)triphenylphosphonium bromide
CID 494138
Ethyltriphenylphosphonium acetate
CID 94470
2-(Triphenylphosphoranylidene)acetamide
CID 38099
2-(Triphenylphosphaniumyl)ethanimidate--hydrogen chloride (1/1)
CID 212892
(3-Ethoxy-3-oxopropyl)(triphenyl)phosphonium bromide
CID 494124
(1-Ethoxy-1-oxopropan-2-yl)-triphenylphosphanium
CID 87674
Methyl 2-(triphenylphosphoranyl)propanoate
CID 494136
(5-Amino-5-oxopentyl)-triphenylphosphanium bromide
CID 90674646
(2-Carboxyethyl)triphenylphosphonium hydroxide inner salt
CID 61356
Methyl 3-tri(phenyl)phosphoranylidenepropanoate
CID 181680
(2-Amino-2-oxoethyl)-triphenylphosphanium
CID 212893

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate?
The IUPAC name of (3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate (CID 139243691) is (3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate.
What is the SMILES notation for (3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate?
The canonical SMILES for (3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate is CC(=O)[O-].[2H]C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(N)=O.
What is the InChIKey of (3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate?
The InChIKey is CGLFNAVHBBNFCG-SMPZMVICSA-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)/i16D;.
What are the key properties of (3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate?
(3-amino-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate has a molecular weight of 394.43 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-2-deuterio-3-oxopropyl)-triphenylphosphanium acetate is sourced from PubChem (CID 139243691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).