2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate

C24H50NO7P — CID 88691917

IUPAC2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCC(COC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C24H50NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23(21-30-24(26)29-5)22-32-33(27,28)31-20-19-25(2,3)4/h23H,6-22H2,1-5H3
InChIKeyOXGUYRYFMMTGCC-UHFFFAOYSA-N
MW495.64 g/mol
LogP5.68
Rot. Bonds22

About 2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate

2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88691917) has the molecular formula C24H50NO7P and a molecular weight of 495.64 g/mol. Its IUPAC name is 2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID88691917
Molecular FormulaC24H50NO7P
Molecular Weight495.64 g/mol
Exact Mass495.33
IUPAC Name2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCC(COC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C24H50NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23(21-30-24(26)29-5)22-32-33(27,28)31-20-19-25(2,3)4/h23H,6-22H2,1-5H3
InChIKeyOXGUYRYFMMTGCC-UHFFFAOYSA-N
XLogP5.68
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 55.68
H-Bond Donors ≤ 50
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_2', 'substructure': 'N/A'}

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Related Compounds

2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691859
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922760
1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374452
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[3-hydroxy-2-(pentatriacontanoylamino)icosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138304387
[3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138184886
[3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133039943
[2-(hentriacontanoylamino)-3-hydroxynonacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138229350
[(2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52931153
[2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133040471

Frequently Asked Questions

What is the IUPAC name of 2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate (CID 88691917) is 2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCC(COC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is OXGUYRYFMMTGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23(21-30-24(26)29-5)22-32-33(27,28)31-20-19-25(2,3)4/h23H,6-22H2,1-5H3.
What are the key properties of 2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate?
2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 495.64 g/mol, XLogP of 5.68, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88691917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).