About [4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold
[4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold (PubChem CID 58131247) has the molecular formula C26H29AuN5O2S3-2
and a molecular weight of 736.72 g/mol. Its IUPAC name is [4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold.
Molecular Properties
| Compound Name | [4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold |
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| PubChem CID | 58131247 |
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| Molecular Formula | C26H29AuN5O2S3-2 |
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| Molecular Weight | 736.72 g/mol |
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| Exact Mass | 736.12 |
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| IUPAC Name | [4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold |
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| SMILES | CN(C)c1ccc(/N=C/c2ccc(S(=O)(=O)Nc3ccc(N4CCN(C([S-])[S-])CC4)cc3)cc2)cc1.[Au] |
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| InChI | InChI=1S/C26H31N5O2S3.Au/c1-29(2)23-9-5-21(6-10-23)27-19-20-3-13-25(14-4-20)36(32,33)28-22-7-11-24(12-8-22)30-15-17-31(18-16-30)26(34)35;/h3-14,19,26,28,34-35H,15-18H2,1-2H3;/p-2/b27-19+; |
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| InChIKey | CTCUGVRHKWCKFW-MHJOWNCHSA-L |
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| XLogP | 3.80 |
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| TPSA | 68.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 736.72 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold?
The IUPAC name of [4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold (CID 58131247) is [4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold.
What is the SMILES notation for [4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold?
The canonical SMILES for [4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold is CN(C)c1ccc(/N=C/c2ccc(S(=O)(=O)Nc3ccc(N4CCN(C([S-])[S-])CC4)cc3)cc2)cc1.[Au].
What is the InChIKey of [4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold?
The InChIKey is CTCUGVRHKWCKFW-MHJOWNCHSA-L. The full InChI is InChI=1S/C26H31N5O2S3.Au/c1-29(2)23-9-5-21(6-10-23)27-19-20-3-13-25(14-4-20)36(32,33)28-22-7-11-24(12-8-22)30-15-17-31(18-16-30)26(34)35;/h3-14,19,26,28,34-35H,15-18H2,1-2H3;/p-2/b27-19+;.
What are the key properties of [4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold?
[4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold has a molecular weight of 736.72 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]sulfonylamino]phenyl]piperazin-1-yl]methanedithiolate;gold is sourced from PubChem (CID 58131247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).