dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium

C22H45N2O4P — CID 86677011

IUPACdimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](C)c1.COP(=O)([O-])OC
InChIInChI=1S/C20H39N2.C2H7O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;1-5-7(3,4)6-2/h18-20H,3-17H2,1-2H3;1-2H3,(H,3,4)/q+1;/p-1
InChIKeyCMKNYRWLZMFHGM-UHFFFAOYSA-M
MW432.59 g/mol
LogP5.54
Rot. Bonds17

About dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium

dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium (PubChem CID 86677011) has the molecular formula C22H45N2O4P and a molecular weight of 432.59 g/mol. Its IUPAC name is dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Namedimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
PubChem CID86677011
Molecular FormulaC22H45N2O4P
Molecular Weight432.59 g/mol
Exact Mass432.31
IUPAC Namedimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](C)c1.COP(=O)([O-])OC
InChIInChI=1S/C20H39N2.C2H7O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;1-5-7(3,4)6-2/h18-20H,3-17H2,1-2H3;1-2H3,(H,3,4)/q+1;/p-1
InChIKeyCMKNYRWLZMFHGM-UHFFFAOYSA-M
XLogP5.54
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipropyl phosphate;1-methyl-3-octylimidazol-1-ium
CID 89414402
dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium
CID 89414213
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-methyl-3-pentylimidazol-1-ium)
CID 173063535
1-butyl-3-methylimidazol-3-ium;trimethyl phosphate
CID 175119009
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508

Frequently Asked Questions

What is the IUPAC name of dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium?
The IUPAC name of dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium (CID 86677011) is dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium.
What is the SMILES notation for dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium?
The canonical SMILES for dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium is CCCCCCCCCCCCCCCCn1cc[n+](C)c1.COP(=O)([O-])OC.
What is the InChIKey of dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium?
The InChIKey is CMKNYRWLZMFHGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H39N2.C2H7O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;1-5-7(3,4)6-2/h18-20H,3-17H2,1-2H3;1-2H3,(H,3,4)/q+1;/p-1.
What are the key properties of dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium?
dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium has a molecular weight of 432.59 g/mol, XLogP of 5.54, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium is sourced from PubChem (CID 86677011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).