About 7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane
7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane (PubChem CID 136660086) has the molecular formula C31H31N5O5
and a molecular weight of 553.62 g/mol. Its IUPAC name is 7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane.
Molecular Properties
| Compound Name | 7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane |
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| PubChem CID | 136660086 |
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| Molecular Formula | C31H31N5O5 |
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| Molecular Weight | 553.62 g/mol |
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| Exact Mass | 553.23 |
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| IUPAC Name | 7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane |
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| SMILES | CC.Cc1cc2ccc(N)cc2c(O)c1/N=N/c1ccc(/N=N/c2cc(COO)cc(COO)c2)c2ccccc12 |
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| InChI | InChI=1S/C29H25N5O5.C2H6/c1-17-10-20-6-7-21(30)14-25(20)29(35)28(17)34-33-27-9-8-26(23-4-2-3-5-24(23)27)32-31-22-12-18(15-38-36)11-19(13-22)16-39-37;1-2/h2-14,35-37H,15-16,30H2,1H3;1-2H3/b32-31+,34-33+; |
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| InChIKey | DJTUYLJBFBJXGL-GMLMIWOESA-N |
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| XLogP | 9.43 |
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| TPSA | 154.61 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.62 |
| LogP ≤ 5 | 9.43 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane?
The IUPAC name of 7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane (CID 136660086) is 7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane.
What is the SMILES notation for 7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane?
The canonical SMILES for 7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane is CC.Cc1cc2ccc(N)cc2c(O)c1/N=N/c1ccc(/N=N/c2cc(COO)cc(COO)c2)c2ccccc12.
What is the InChIKey of 7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane?
The InChIKey is DJTUYLJBFBJXGL-GMLMIWOESA-N. The full InChI is InChI=1S/C29H25N5O5.C2H6/c1-17-10-20-6-7-21(30)14-25(20)29(35)28(17)34-33-27-9-8-26(23-4-2-3-5-24(23)27)32-31-22-12-18(15-38-36)11-19(13-22)16-39-37;1-2/h2-14,35-37H,15-16,30H2,1H3;1-2H3/b32-31+,34-33+;.
What are the key properties of 7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane?
7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane has a molecular weight of 553.62 g/mol, XLogP of 9.43, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-3-methylnaphthalen-1-ol;ethane is sourced from PubChem (CID 136660086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).