About trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate
trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate (PubChem CID 59944739) has the molecular formula C23H15N8Na3O10S3
and a molecular weight of 728.59 g/mol. Its IUPAC name is trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate |
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| PubChem CID | 59944739 |
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| Molecular Formula | C23H15N8Na3O10S3 |
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| Molecular Weight | 728.59 g/mol |
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| Exact Mass | 727.98 |
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| IUPAC Name | trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate |
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| SMILES | CNC(=O)Nc1cc(N(C#CSOO[O-])C#CSOO[O-])ccc1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)[O-])ccc1C.[Na+].[Na+].[Na+] |
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| InChI | InChI=1S/C23H18N8O10S3.3Na/c1-15-3-5-18(44(35,36)37)12-21(15)31-22(16(13-24)14-26-31)29-28-19-6-4-17(11-20(19)27-23(32)25-2)30(7-9-42-40-38-33)8-10-43-41-39-34;;;/h3-6,11-12,14,33-34H,1-2H3,(H2,25,27,32)(H,35,36,37);;;/q;3*+1/p-3/b29-28+;;; |
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| InChIKey | IFFLPYBVGNIUEA-IAXIIBAVSA-K |
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| XLogP | -7.48 |
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| TPSA | 250.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 728.59 |
| LogP ≤ 5 | -7.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate with MolForge
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Frequently Asked Questions
What is the IUPAC name of trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate?
The IUPAC name of trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate (CID 59944739) is trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate?
The canonical SMILES for trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate is CNC(=O)Nc1cc(N(C#CSOO[O-])C#CSOO[O-])ccc1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)[O-])ccc1C.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate?
The InChIKey is IFFLPYBVGNIUEA-IAXIIBAVSA-K. The full InChI is InChI=1S/C23H18N8O10S3.3Na/c1-15-3-5-18(44(35,36)37)12-21(15)31-22(16(13-24)14-26-31)29-28-19-6-4-17(11-20(19)27-23(32)25-2)30(7-9-42-40-38-33)8-10-43-41-39-34;;;/h3-6,11-12,14,33-34H,1-2H3,(H2,25,27,32)(H,35,36,37);;;/q;3*+1/p-3/b29-28+;;;.
What are the key properties of trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate?
trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate has a molecular weight of 728.59 g/mol, XLogP of -7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[5-[[4-[bis(2-oxidoperoxysulfanylethynyl)amino]-2-(methylcarbamoylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 59944739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).