bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate

C12H26N4O6P2 — CID 160712231

IUPACbis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate
SMILESCP(=O)([O-])O.CP(=O)([O-])O.Cn1cc[n+](C)c1.Cn1cc[n+](C)c1
InChIInChI=1S/2C5H9N2.2CH5O3P/c2*1-6-3-4-7(2)5-6;2*1-5(2,3)4/h2*3-5H,1-2H3;2*1H3,(H2,2,3,4)/q2*+1;;/p-2
InChIKeyRRZZFUFRZFZZIS-UHFFFAOYSA-L
MW384.31 g/mol
LogP-1.98
Rot. Bonds

About bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate

bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate (PubChem CID 160712231) has the molecular formula C12H26N4O6P2 and a molecular weight of 384.31 g/mol. Its IUPAC name is bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate.

Molecular Properties

Compound Namebis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate
PubChem CID160712231
Molecular FormulaC12H26N4O6P2
Molecular Weight384.31 g/mol
Exact Mass384.13
IUPAC Namebis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate
SMILESCP(=O)([O-])O.CP(=O)([O-])O.Cn1cc[n+](C)c1.Cn1cc[n+](C)c1
InChIInChI=1S/2C5H9N2.2CH5O3P/c2*1-6-3-4-7(2)5-6;2*1-5(2,3)4/h2*3-5H,1-2H3;2*1H3,(H2,2,3,4)/q2*+1;;/p-2
InChIKeyRRZZFUFRZFZZIS-UHFFFAOYSA-L
XLogP-1.98
TPSA138.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 5-1.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1,3-dimethylimidazol-1-ium;ethane
CID 90798185
diethyl phosphate;1,3-dimethylimidazol-1-ium
CID 89414393
bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium
CID 87765148
1,3-dimethylimidazol-1-ium;dimethylphosphane
CID 158359102
1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate
CID 86715077
1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate
CID 173070153
dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 131887624
1-butyl-3-methylimidazol-3-ium;fluoro hydrogen phosphate
CID 173257218
1-ethyl-3-methylimidazol-3-ium;fluorophosphonic acid
CID 173195338
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-methyl-3-pentylimidazol-1-ium)
CID 173063535
4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid
CID 161444150

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate?
The IUPAC name of bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate (CID 160712231) is bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate.
What is the SMILES notation for bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate?
The canonical SMILES for bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate is CP(=O)([O-])O.CP(=O)([O-])O.Cn1cc[n+](C)c1.Cn1cc[n+](C)c1.
What is the InChIKey of bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate?
The InChIKey is RRZZFUFRZFZZIS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H9N2.2CH5O3P/c2*1-6-3-4-7(2)5-6;2*1-5(2,3)4/h2*3-5H,1-2H3;2*1H3,(H2,2,3,4)/q2*+1;;/p-2.
What are the key properties of bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate?
bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate has a molecular weight of 384.31 g/mol, XLogP of -1.98, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate is sourced from PubChem (CID 160712231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).