[4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold

C20H23AuN3O2S2-2 — CID 58131458

IUPAC[4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold
SMILESCN(C)c1ccc(OC(=O)c2ccc(N3CCN(C([S-])[S-])CC3)cc2)cc1.[Au]
InChIInChI=1S/C20H25N3O2S2.Au/c1-21(2)16-7-9-18(10-8-16)25-19(24)15-3-5-17(6-4-15)22-11-13-23(14-12-22)20(26)27;/h3-10,20,26-27H,11-14H2,1-2H3;/p-2
InChIKeyWTSXYCZHJGGIAZ-UHFFFAOYSA-L
MW598.52 g/mol
LogP2.47
Rot. Bonds5

About [4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold

[4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold (PubChem CID 58131458) has the molecular formula C20H23AuN3O2S2-2 and a molecular weight of 598.52 g/mol. Its IUPAC name is [4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold.

Molecular Properties

Compound Name[4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold
PubChem CID58131458
Molecular FormulaC20H23AuN3O2S2-2
Molecular Weight598.52 g/mol
Exact Mass598.09
IUPAC Name[4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold
SMILESCN(C)c1ccc(OC(=O)c2ccc(N3CCN(C([S-])[S-])CC3)cc2)cc1.[Au]
InChIInChI=1S/C20H25N3O2S2.Au/c1-21(2)16-7-9-18(10-8-16)25-19(24)15-3-5-17(6-4-15)22-11-13-23(14-12-22)20(26)27;/h3-10,20,26-27H,11-14H2,1-2H3;/p-2
InChIKeyWTSXYCZHJGGIAZ-UHFFFAOYSA-L
XLogP2.47
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.52
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold?
The IUPAC name of [4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold (CID 58131458) is [4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold.
What is the SMILES notation for [4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold?
The canonical SMILES for [4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold is CN(C)c1ccc(OC(=O)c2ccc(N3CCN(C([S-])[S-])CC3)cc2)cc1.[Au].
What is the InChIKey of [4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold?
The InChIKey is WTSXYCZHJGGIAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H25N3O2S2.Au/c1-21(2)16-7-9-18(10-8-16)25-19(24)15-3-5-17(6-4-15)22-11-13-23(14-12-22)20(26)27;/h3-10,20,26-27H,11-14H2,1-2H3;/p-2.
What are the key properties of [4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold?
[4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold has a molecular weight of 598.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(dimethylamino)phenoxy]carbonylphenyl]piperazin-1-yl]methanedithiolate;gold is sourced from PubChem (CID 58131458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).