About sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate
sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate (PubChem CID 162090549) has the molecular formula C31H48MnN9NaO8
and a molecular weight of 752.71 g/mol. Its IUPAC name is sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate.
Molecular Properties
| Compound Name | sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate |
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| PubChem CID | 162090549 |
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| Molecular Formula | C31H48MnN9NaO8 |
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| Molecular Weight | 752.71 g/mol |
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| Exact Mass | 752.29 |
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| IUPAC Name | sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate |
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| SMILES | C.C1=CCC(c2ccccc2)CC1.CC(=O)O.CC(=O)O.CC(=O)O.O.O.[Mn].[N-]=[N+]=NC1CCC(c2ccccc2)CC1N=[N+]=[N-].[N-]=[N+]=[N-].[Na+] |
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| InChI | InChI=1S/C12H14N6.C12H14.3C2H4O2.CH4.Mn.N3.Na.2H2O/c13-17-15-11-7-6-10(8-12(11)16-18-14)9-4-2-1-3-5-9;1-3-7-11(8-4-1)12-9-5-2-6-10-12;3*1-2(3)4;;;1-3-2;;;/h1-5,10-12H,6-8H2;1-5,7-8,12H,6,9-10H2;3*1H3,(H,3,4);1H4;;;;2*1H2/q;;;;;;;-1;+1;; |
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| InChIKey | CVSUNRVBUXABNA-UHFFFAOYSA-N |
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| XLogP | 4.95 |
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| TPSA | 331.12 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 752.71 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate?
The IUPAC name of sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate (CID 162090549) is sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate.
What is the SMILES notation for sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate?
The canonical SMILES for sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate is C.C1=CCC(c2ccccc2)CC1.CC(=O)O.CC(=O)O.CC(=O)O.O.O.[Mn].[N-]=[N+]=NC1CCC(c2ccccc2)CC1N=[N+]=[N-].[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate?
The InChIKey is CVSUNRVBUXABNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6.C12H14.3C2H4O2.CH4.Mn.N3.Na.2H2O/c13-17-15-11-7-6-10(8-12(11)16-18-14)9-4-2-1-3-5-9;1-3-7-11(8-4-1)12-9-5-2-6-10-12;3*1-2(3)4;;;1-3-2;;;/h1-5,10-12H,6-8H2;1-5,7-8,12H,6,9-10H2;3*1H3,(H,3,4);1H4;;;;2*1H2/q;;;;;;;-1;+1;;.
What are the key properties of sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate?
sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate has a molecular weight of 752.71 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;cyclohex-3-en-1-ylbenzene;(3,4-diazidocyclohexyl)benzene;manganese;methane;azide;dihydrate is sourced from PubChem (CID 162090549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).