[(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate

C29H56N3O6P — CID 11050091

IUPAC[(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCCn1cc[n+](C)c1)NC(C)=O
InChIInChI=1S/C29H56N3O6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36-25-29(30-28(2)33)26-38-39(34,35)37-24-22-32-21-20-31(3)27-32/h20-21,27,29H,4-19,22-26H2,1-3H3,(H-,30,33,34,35)/t29-/m1/s1
InChIKeyDBJVQFCLDYVULB-GDLZYMKVSA-N
MW573.76 g/mol
LogP5.60
Rot. Bonds27

About [(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate

[(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate (PubChem CID 11050091) has the molecular formula C29H56N3O6P and a molecular weight of 573.76 g/mol. Its IUPAC name is [(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
PubChem CID11050091
Molecular FormulaC29H56N3O6P
Molecular Weight573.76 g/mol
Exact Mass573.39
IUPAC Name[(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCCn1cc[n+](C)c1)NC(C)=O
InChIInChI=1S/C29H56N3O6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36-25-29(30-28(2)33)26-38-39(34,35)37-24-22-32-21-20-31(3)27-32/h20-21,27,29H,4-19,22-26H2,1-3H3,(H-,30,33,34,35)/t29-/m1/s1
InChIKeyDBJVQFCLDYVULB-GDLZYMKVSA-N
XLogP5.60
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
CID 175669842
dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
CID 86677011
[1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide
CID 19965800
[(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11136403
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium
CID 90091614
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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate?
The IUPAC name of [(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate (CID 11050091) is [(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate?
The canonical SMILES for [(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCCn1cc[n+](C)c1)NC(C)=O.
What is the InChIKey of [(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate?
The InChIKey is DBJVQFCLDYVULB-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H56N3O6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36-25-29(30-28(2)33)26-38-39(34,35)37-24-22-32-21-20-31(3)27-32/h20-21,27,29H,4-19,22-26H2,1-3H3,(H-,30,33,34,35)/t29-/m1/s1.
What are the key properties of [(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate?
[(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate has a molecular weight of 573.76 g/mol, XLogP of 5.60, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate is sourced from PubChem (CID 11050091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).