disodium;acetonitrile;hydrogen phosphate;propan-2-ol

C5H12NNa2O5P — CID 174970061

IUPACdisodium;acetonitrile;hydrogen phosphate;propan-2-ol
SMILESCC#N.CC(C)O.O=P([O-])([O-])O.[Na+].[Na+]
InChIInChI=1S/C3H8O.C2H3N.2Na.H3O4P/c1-3(2)4;1-2-3;;;1-5(2,3)4/h3-4H,1-2H3;1H3;;;(H3,1,2,3,4)/q;;2*+1;/p-2
InChIKeyFIWIBQUTRANNBR-UHFFFAOYSA-L
MW243.11 g/mol
LogP-7.27
Rot. Bonds

About disodium;acetonitrile;hydrogen phosphate;propan-2-ol

disodium;acetonitrile;hydrogen phosphate;propan-2-ol (PubChem CID 174970061) has the molecular formula C5H12NNa2O5P and a molecular weight of 243.11 g/mol. Its IUPAC name is disodium;acetonitrile;hydrogen phosphate;propan-2-ol.

Molecular Properties

Compound Namedisodium;acetonitrile;hydrogen phosphate;propan-2-ol
PubChem CID174970061
Molecular FormulaC5H12NNa2O5P
Molecular Weight243.11 g/mol
Exact Mass243.02
IUPAC Namedisodium;acetonitrile;hydrogen phosphate;propan-2-ol
SMILESCC#N.CC(C)O.O=P([O-])([O-])O.[Na+].[Na+]
InChIInChI=1S/C3H8O.C2H3N.2Na.H3O4P/c1-3(2)4;1-2-3;;;1-5(2,3)4/h3-4H,1-2H3;1H3;;;(H3,1,2,3,4)/q;;2*+1;/p-2
InChIKeyFIWIBQUTRANNBR-UHFFFAOYSA-L
XLogP-7.27
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.11
LogP ≤ 5-7.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

trisodium;propan-2-ol;phosphate
CID 174993570
sodium;acetonitrile;hydron;phosphate
CID 173290031
sodium;hydrogen phosphate;dodecahydrate
CID 18980410
tripotassium;acetonitrile;phosphate
CID 162129988
disodium;hydrogen phosphate;phosphoric acid;dodecahydrate
CID 174809343
aluminum;sodium;hydrogen phosphate;hydrate
CID 138394889
trisodium;hydrogen phosphate;methanolate
CID 174908769
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
azanium;sodium;hydrogen phosphate;tetrahydrate
CID 56924540
oxalonitrile;tetrakis(propan-2-ol)
CID 175130826
tetrasodium;bis(dihydrogen phosphate);hydrogen phosphate
CID 19757615
sodium;dihydrogen phosphate;pentahydrate
CID 141311131

Frequently Asked Questions

What is the IUPAC name of disodium;acetonitrile;hydrogen phosphate;propan-2-ol?
The IUPAC name of disodium;acetonitrile;hydrogen phosphate;propan-2-ol (CID 174970061) is disodium;acetonitrile;hydrogen phosphate;propan-2-ol.
What is the SMILES notation for disodium;acetonitrile;hydrogen phosphate;propan-2-ol?
The canonical SMILES for disodium;acetonitrile;hydrogen phosphate;propan-2-ol is CC#N.CC(C)O.O=P([O-])([O-])O.[Na+].[Na+].
What is the InChIKey of disodium;acetonitrile;hydrogen phosphate;propan-2-ol?
The InChIKey is FIWIBQUTRANNBR-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H8O.C2H3N.2Na.H3O4P/c1-3(2)4;1-2-3;;;1-5(2,3)4/h3-4H,1-2H3;1H3;;;(H3,1,2,3,4)/q;;2*+1;/p-2.
What are the key properties of disodium;acetonitrile;hydrogen phosphate;propan-2-ol?
disodium;acetonitrile;hydrogen phosphate;propan-2-ol has a molecular weight of 243.11 g/mol, XLogP of -7.27, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;acetonitrile;hydrogen phosphate;propan-2-ol is sourced from PubChem (CID 174970061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).