ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate

C15H57NO13P2 — CID 159075627

IUPACethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate
SMILESC.C.C.C.C.C.C.CCO.CCO.CCO.N#CCO.O.O=[P+]([O-])OO.O=[P+]([O-])OO.[H][H].[H][H]
InChIInChI=1S/C2H3NO.3C2H6O.7CH4.2HO4P.H2O.2H2/c3-1-2-4;3*1-2-3;;;;;;;;2*1-4-5(2)3;;;/h4H,2H2;3*3H,2H2,1H3;7*1H4;2*1H;1H2;2*1H
InChIKeyBGJMCUREGSZKRG-UHFFFAOYSA-N
MW521.56 g/mol
LogP2.61
Rot. Bonds2

About ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate

ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate (PubChem CID 159075627) has the molecular formula C15H57NO13P2 and a molecular weight of 521.56 g/mol. Its IUPAC name is ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate.

Molecular Properties

Compound Nameethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate
PubChem CID159075627
Molecular FormulaC15H57NO13P2
Molecular Weight521.56 g/mol
Exact Mass521.33
IUPAC Nameethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate
SMILESC.C.C.C.C.C.C.CCO.CCO.CCO.N#CCO.O.O=[P+]([O-])OO.O=[P+]([O-])OO.[H][H].[H][H]
InChIInChI=1S/C2H3NO.3C2H6O.7CH4.2HO4P.H2O.2H2/c3-1-2-4;3*1-2-3;;;;;;;;2*1-4-5(2)3;;;/h4H,2H2;3*3H,2H2,1H3;7*1H4;2*1H;1H2;2*1H
InChIKeyBGJMCUREGSZKRG-UHFFFAOYSA-N
XLogP2.61
TPSA275.39 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Anhydrous sodium dihydrogen phosphate, for HPLC
CID 155882682
2-hydroxyacetonitrile
CID 169441671
ethanol;propanenitrile;hydrate
CID 158101075
beryllium;chloromethanol;oxido-oxo-phosphooxyphosphanium
CID 88722712
ethanol;methane;titanium;tetrahydrate
CID 165044950
ethanol;heptahydrate
CID 57434370
ethanol;ruthenium
CID 150841781
ethanol;ruthenium
CID 157358792
butane;2-(diethylamino)propanedioic acid;(1,4-dihydroxy-3-methanidylbutan-2-yl)azanide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;platinum(2+)
CID 159326077
sodium methoxy-oxido-oxophosphanium
CID 23678289
acetonitrile;azane;ethanol;hydrate
CID 173069491
aluminum tris(methoxy-oxido-oxophosphanium)
CID 160728321

Frequently Asked Questions

What is the IUPAC name of ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate?
The IUPAC name of ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate (CID 159075627) is ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate.
What is the SMILES notation for ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate?
The canonical SMILES for ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate is C.C.C.C.C.C.C.CCO.CCO.CCO.N#CCO.O.O=[P+]([O-])OO.O=[P+]([O-])OO.[H][H].[H][H].
What is the InChIKey of ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate?
The InChIKey is BGJMCUREGSZKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3NO.3C2H6O.7CH4.2HO4P.H2O.2H2/c3-1-2-4;3*1-2-3;;;;;;;;2*1-4-5(2)3;;;/h4H,2H2;3*3H,2H2,1H3;7*1H4;2*1H;1H2;2*1H.
What are the key properties of ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate?
ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate has a molecular weight of 521.56 g/mol, XLogP of 2.61, 2 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(hydroperoxy-oxido-oxophosphanium);2-hydroxyacetonitrile;methane;molecular hydrogen;hydrate is sourced from PubChem (CID 159075627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).