[4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold

C22H26AuN4OS2-2 — CID 58131625

IUPAC[4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold
SMILESCN(C)c1ccc(/N=C/c2ccc(CC(=O)N3CCN(C([S-])[S-])CC3)cc2)cc1.[Au]
InChIInChI=1S/C22H28N4OS2.Au/c1-24(2)20-9-7-19(8-10-20)23-16-18-5-3-17(4-6-18)15-21(27)25-11-13-26(14-12-25)22(28)29;/h3-10,16,22,28-29H,11-15H2,1-2H3;/p-2/b23-16+;
InChIKeyCCGHHBZNWPQWPJ-BVXBIMGVSA-L
MW623.58 g/mol
LogP2.56
Rot. Bonds6

About [4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold

[4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold (PubChem CID 58131625) has the molecular formula C22H26AuN4OS2-2 and a molecular weight of 623.58 g/mol. Its IUPAC name is [4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold.

Molecular Properties

Compound Name[4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold
PubChem CID58131625
Molecular FormulaC22H26AuN4OS2-2
Molecular Weight623.58 g/mol
Exact Mass623.12
IUPAC Name[4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold
SMILESCN(C)c1ccc(/N=C/c2ccc(CC(=O)N3CCN(C([S-])[S-])CC3)cc2)cc1.[Au]
InChIInChI=1S/C22H28N4OS2.Au/c1-24(2)20-9-7-19(8-10-20)23-16-18-5-3-17(4-6-18)15-21(27)25-11-13-26(14-12-25)22(28)29;/h3-10,16,22,28-29H,11-15H2,1-2H3;/p-2/b23-16+;
InChIKeyCCGHHBZNWPQWPJ-BVXBIMGVSA-L
XLogP2.56
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.58
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze [4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold?
The IUPAC name of [4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold (CID 58131625) is [4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold.
What is the SMILES notation for [4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold?
The canonical SMILES for [4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold is CN(C)c1ccc(/N=C/c2ccc(CC(=O)N3CCN(C([S-])[S-])CC3)cc2)cc1.[Au].
What is the InChIKey of [4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold?
The InChIKey is CCGHHBZNWPQWPJ-BVXBIMGVSA-L. The full InChI is InChI=1S/C22H28N4OS2.Au/c1-24(2)20-9-7-19(8-10-20)23-16-18-5-3-17(4-6-18)15-21(27)25-11-13-26(14-12-25)22(28)29;/h3-10,16,22,28-29H,11-15H2,1-2H3;/p-2/b23-16+;.
What are the key properties of [4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold?
[4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold has a molecular weight of 623.58 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]acetyl]piperazin-1-yl]methanedithiolate;gold is sourced from PubChem (CID 58131625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).