About [bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate
[bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate (PubChem CID 139177845) has the molecular formula C11H40N3O12P3
and a molecular weight of 499.37 g/mol. Its IUPAC name is [bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate.
Molecular Properties
| Compound Name | [bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate |
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| PubChem CID | 139177845 |
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| Molecular Formula | C11H40N3O12P3 |
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| Molecular Weight | 499.37 g/mol |
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| Exact Mass | 499.18 |
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| IUPAC Name | [bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate |
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| SMILES | CC(C)(C)[NH3+].CC(C)(C)[NH3+].O.O.O.O=P([O-])(O)C[NH+](CP(=O)([O-])O)CP(=O)([O-])O |
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| InChI | InChI=1S/2C4H11N.C3H12NO9P3.3H2O/c2*1-4(2,3)5;5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;;/h2*5H2,1-3H3;1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);3*1H2 |
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| InChIKey | JEVWMGLMNRQGJB-UHFFFAOYSA-N |
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| XLogP | -7.04 |
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| TPSA | 335.30 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.37 |
| LogP ≤ 5 | -7.04 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate?
The IUPAC name of [bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate (CID 139177845) is [bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate.
What is the SMILES notation for [bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate?
The canonical SMILES for [bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate is CC(C)(C)[NH3+].CC(C)(C)[NH3+].O.O.O.O=P([O-])(O)C[NH+](CP(=O)([O-])O)CP(=O)([O-])O.
What is the InChIKey of [bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate?
The InChIKey is JEVWMGLMNRQGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11N.C3H12NO9P3.3H2O/c2*1-4(2,3)5;5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;;/h2*5H2,1-3H3;1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);3*1H2.
What are the key properties of [bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate?
[bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate has a molecular weight of 499.37 g/mol, XLogP of -7.04, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[[hydroxy(oxido)phosphoryl]methyl]azaniumyl]methyl-hydroxyphosphinate;bis(tert-butylazanium);trihydrate is sourced from PubChem (CID 139177845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).