2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate

C31H64NO7P — CID 88691859

IUPAC2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(COC(=O)OCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C31H64NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(28-37-31(33)36-7-2)29-39-40(34,35)38-27-26-32(3,4)5/h30H,6-29H2,1-5H3
InChIKeyYRBGMRQJKFOBSK-UHFFFAOYSA-N
MW593.83 g/mol
LogP8.42
Rot. Bonds29

About 2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate

2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88691859) has the molecular formula C31H64NO7P and a molecular weight of 593.83 g/mol. Its IUPAC name is 2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID88691859
Molecular FormulaC31H64NO7P
Molecular Weight593.83 g/mol
Exact Mass593.44
IUPAC Name2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(COC(=O)OCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C31H64NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(28-37-31(33)36-7-2)29-39-40(34,35)38-27-26-32(3,4)5/h30H,6-29H2,1-5H3
InChIKeyYRBGMRQJKFOBSK-UHFFFAOYSA-N
XLogP8.42
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.83
LogP ≤ 58.42
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-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691917
1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374452
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922760
(2-hydroxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779482
[(2R)-2-hydroxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742781
(2-hydroxy-3-icosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779474
[(2R)-3-docosanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779479
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 88691775
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10255716

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate (CID 88691859) is 2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCC(COC(=O)OCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is YRBGMRQJKFOBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(28-37-31(33)36-7-2)29-39-40(34,35)38-27-26-32(3,4)5/h30H,6-29H2,1-5H3.
What are the key properties of 2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate?
2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 593.83 g/mol, XLogP of 8.42, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88691859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).