dihydrogen phosphate;3-methyl-1H-imidazol-3-ium

C4H9N2O4P — CID 45376396

IUPACdihydrogen phosphate;3-methyl-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1.O=P([O-])(O)O
InChIInChI=1S/C4H6N2.H3O4P/c1-6-3-2-5-4-6;1-5(2,3)4/h2-4H,1H3;(H3,1,2,3,4)
InChIKeyGQLRFPJNVQIFPK-UHFFFAOYSA-N
MW180.10 g/mol
LogP-1.72
Rot. Bonds

About dihydrogen phosphate;3-methyl-1H-imidazol-3-ium

dihydrogen phosphate;3-methyl-1H-imidazol-3-ium (PubChem CID 45376396) has the molecular formula C4H9N2O4P and a molecular weight of 180.10 g/mol. Its IUPAC name is dihydrogen phosphate;3-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Namedihydrogen phosphate;3-methyl-1H-imidazol-3-ium
PubChem CID45376396
Molecular FormulaC4H9N2O4P
Molecular Weight180.10 g/mol
Exact Mass180.03
IUPAC Namedihydrogen phosphate;3-methyl-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1.O=P([O-])(O)O
InChIInChI=1S/C4H6N2.H3O4P/c1-6-3-2-5-4-6;1-5(2,3)4/h2-4H,1H3;(H3,1,2,3,4)
InChIKeyGQLRFPJNVQIFPK-UHFFFAOYSA-N
XLogP-1.72
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.10
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-methyl-1H-imidazol-3-ium;palladium(2+)
CID 87465716
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CID 175511811
ethane;methane;N'-methylethanimidamide;3-methyl-1H-imidazol-3-ium
CID 158257106
3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 121235103
3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide
CID 172827674
3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23144963
ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate
CID 158541520
bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate
CID 160712231
heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride
CID 172737885
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
tetrakis(dihydrogen phosphate);tetrakis(thallium(1+))
CID 139063709
tetrakis(dihydrogen phosphate);zirconium(4+)
CID 22328152

Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;3-methyl-1H-imidazol-3-ium?
The IUPAC name of dihydrogen phosphate;3-methyl-1H-imidazol-3-ium (CID 45376396) is dihydrogen phosphate;3-methyl-1H-imidazol-3-ium.
What is the SMILES notation for dihydrogen phosphate;3-methyl-1H-imidazol-3-ium?
The canonical SMILES for dihydrogen phosphate;3-methyl-1H-imidazol-3-ium is C[n+]1cc[nH]c1.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;3-methyl-1H-imidazol-3-ium?
The InChIKey is GQLRFPJNVQIFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.H3O4P/c1-6-3-2-5-4-6;1-5(2,3)4/h2-4H,1H3;(H3,1,2,3,4).
What are the key properties of dihydrogen phosphate;3-methyl-1H-imidazol-3-ium?
dihydrogen phosphate;3-methyl-1H-imidazol-3-ium has a molecular weight of 180.10 g/mol, XLogP of -1.72, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;3-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 45376396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).