disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate

C11H12N2Na2O7P2 — CID 121350811

IUPACdisodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate
SMILESO=P([O-])([O-])C(O)(C[n+]1ccn(-c2ccccc2)c1)P(=O)([O-])O.[Na+].[Na+]
InChIInChI=1S/C11H14N2O7P2.2Na/c14-11(21(15,16)17,22(18,19)20)8-12-6-7-13(9-12)10-4-2-1-3-5-10;;/h1-7,9,14H,8H2,(H3-,15,16,17,18,19,20);;/q;2*+1/p-2
InChIKeyDAWPFNWQLAETBH-UHFFFAOYSA-L
MW392.15 g/mol
LogP-8.12
Rot. Bonds5

About disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate

disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate (PubChem CID 121350811) has the molecular formula C11H12N2Na2O7P2 and a molecular weight of 392.15 g/mol. Its IUPAC name is disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate.

Molecular Properties

Compound Namedisodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate
PubChem CID121350811
Molecular FormulaC11H12N2Na2O7P2
Molecular Weight392.15 g/mol
Exact Mass391.99
IUPAC Namedisodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate
SMILESO=P([O-])([O-])C(O)(C[n+]1ccn(-c2ccccc2)c1)P(=O)([O-])O.[Na+].[Na+]
InChIInChI=1S/C11H14N2O7P2.2Na/c14-11(21(15,16)17,22(18,19)20)8-12-6-7-13(9-12)10-4-2-1-3-5-10;;/h1-7,9,14H,8H2,(H3-,15,16,17,18,19,20);;/q;2*+1/p-2
InChIKeyDAWPFNWQLAETBH-UHFFFAOYSA-L
XLogP-8.12
TPSA152.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 5-8.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Phenylimidazole
CID 81595
[[(1-Phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 11110387
Phosphonic acid, [2-(1H-benzimidazol-1-yl)-1-hydroxyethylidene]bis-
CID 5277478
1-Phenyl-1H-imidazol-2-amine
CID 13805405
2-iodo-1-phenyl-1H-imidazole
CID 13933864
1-Hydroxy-2-(4-phenylimidazol-1-yl)ethylidene-1,1-biphosphonic acid
CID 11501137
(1-phenyl-1H-imidazol-2-yl)methanol
CID 277166
(NE)-N-[(1-phenylimidazol-2-yl)methylidene]hydroxylamine
CID 136245298
1-Methyl-3-phenylimidazol-1-ium bromide
CID 12035139
1-Methyl-3-phenylimidazol-1-ium
CID 12035140
1-Butyl-3-phenylimidazol-1-ium
CID 12024882
1-phenyl-2-methyl-1H-imidazole
CID 12277631

Frequently Asked Questions

What is the IUPAC name of disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate?
The IUPAC name of disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate (CID 121350811) is disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate.
What is the SMILES notation for disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate?
The canonical SMILES for disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate is O=P([O-])([O-])C(O)(C[n+]1ccn(-c2ccccc2)c1)P(=O)([O-])O.[Na+].[Na+].
What is the InChIKey of disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate?
The InChIKey is DAWPFNWQLAETBH-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H14N2O7P2.2Na/c14-11(21(15,16)17,22(18,19)20)8-12-6-7-13(9-12)10-4-2-1-3-5-10;;/h1-7,9,14H,8H2,(H3-,15,16,17,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate?
disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate has a molecular weight of 392.15 g/mol, XLogP of -8.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate is sourced from PubChem (CID 121350811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).