(Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate

C23H24NO3P — CID 139243702

IUPAC(Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate
SMILESCC(=O)[O-].[2H][N+]([2H])([2H])/C([O-])=C/C[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/h1-16H,17,22H2;1H3,(H,3,4)/b21-16-;/i/hD3
InChIKeySRBWZOFEZLTJCX-PNFODUSOSA-N
MW396.44 g/mol
LogP0.18
Rot. Bonds6

About (Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate

(Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate (PubChem CID 139243702) has the molecular formula C23H24NO3P and a molecular weight of 396.44 g/mol. Its IUPAC name is (Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate.

Molecular Properties

Compound Name(Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate
PubChem CID139243702
Molecular FormulaC23H24NO3P
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate
SMILESCC(=O)[O-].[2H][N+]([2H])([2H])/C([O-])=C/C[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/h1-16H,17,22H2;1H3,(H,3,4)/b21-16-;/i/hD3
InChIKeySRBWZOFEZLTJCX-PNFODUSOSA-N
XLogP0.18
TPSA90.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-Carboxyethyl)triphenylphosphonium hydroxide inner salt
CID 61356
Triphenylethylphosphonium acetate
CID 14767691
Butyl(triphenyl)phosphanium acetate
CID 18356071
(Triphenylphosphaniumyl)acetate--hydrogen chloride (1/1)
CID 138401890
Triphenylphosphonioglycinate
CID 13429025
2-Oxopropyl(triphenyl)phosphanium acetate
CID 24755109
Triphenylphosphoniopropionate
CID 129777159
alpha-Triphenylphosphonioglycinate
CID 129837734
acetic acid;(E)-1-hydroxy-3-triphenylphosphaniumylprop-1-en-1-olate
CID 139243678

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate?
The IUPAC name of (Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate (CID 139243702) is (Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate.
What is the SMILES notation for (Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate?
The canonical SMILES for (Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate is CC(=O)[O-].[2H][N+]([2H])([2H])/C([O-])=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate?
The InChIKey is SRBWZOFEZLTJCX-PNFODUSOSA-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/h1-16H,17,22H2;1H3,(H,3,4)/b21-16-;/i/hD3.
What are the key properties of (Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate?
(Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate has a molecular weight of 396.44 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(trideuterioazaniumyl)-3-triphenylphosphaniumylprop-1-en-1-olate acetate is sourced from PubChem (CID 139243702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).