gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate

C22H22AuN2O3+ — CID 134842456

IUPACgold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate
SMILESC=[N+]1[C@@H](c2ccccc2)CC(=O)N1[CH-]C(OC(=O)c1ccccc1)=C(C)C.[Au+]
InChIInChI=1S/C22H22N2O3.Au/c1-16(2)20(27-22(26)18-12-8-5-9-13-18)15-24-21(25)14-19(23(24)3)17-10-6-4-7-11-17;/h4-13,15,19H,3,14H2,1-2H3;/q;+1/t19-;/m1./s1
InChIKeyUEIHDFCHUGXZLW-FSRHSHDFSA-N
MW559.40 g/mol
LogP3.90
Rot. Bonds5

About gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate

gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate (PubChem CID 134842456) has the molecular formula C22H22AuN2O3+ and a molecular weight of 559.40 g/mol. Its IUPAC name is gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate.

Molecular Properties

Compound Namegold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate
PubChem CID134842456
Molecular FormulaC22H22AuN2O3+
Molecular Weight559.40 g/mol
Exact Mass559.13
IUPAC Namegold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate
SMILESC=[N+]1[C@@H](c2ccccc2)CC(=O)N1[CH-]C(OC(=O)c1ccccc1)=C(C)C.[Au+]
InChIInChI=1S/C22H22N2O3.Au/c1-16(2)20(27-22(26)18-12-8-5-9-13-18)15-24-21(25)14-19(23(24)3)17-10-6-4-7-11-17;/h4-13,15,19H,3,14H2,1-2H3;/q;+1/t19-;/m1./s1
InChIKeyUEIHDFCHUGXZLW-FSRHSHDFSA-N
XLogP3.90
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate?
The IUPAC name of gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate (CID 134842456) is gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate.
What is the SMILES notation for gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate?
The canonical SMILES for gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate is C=[N+]1[C@@H](c2ccccc2)CC(=O)N1[CH-]C(OC(=O)c1ccccc1)=C(C)C.[Au+].
What is the InChIKey of gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate?
The InChIKey is UEIHDFCHUGXZLW-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H22N2O3.Au/c1-16(2)20(27-22(26)18-12-8-5-9-13-18)15-24-21(25)14-19(23(24)3)17-10-6-4-7-11-17;/h4-13,15,19H,3,14H2,1-2H3;/q;+1/t19-;/m1./s1.
What are the key properties of gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate?
gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate has a molecular weight of 559.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate is sourced from PubChem (CID 134842456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).