(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C18H38NO8P — CID 88694898

IUPAC(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)OC
InChIInChI=1S/C18H38NO8P/c1-6-7-8-9-10-11-13-24-15-17(27-18(20)23-5)16-26-28(21,22)25-14-12-19(2,3)4/h17H,6-16H2,1-5H3
InChIKeyDBWBVDZYJSBJOA-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.72
Rot. Bonds17

About (2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88694898) has the molecular formula C18H38NO8P and a molecular weight of 427.48 g/mol. Its IUPAC name is (2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID88694898
Molecular FormulaC18H38NO8P
Molecular Weight427.48 g/mol
Exact Mass427.23
IUPAC Name(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)OC
InChIInChI=1S/C18H38NO8P/c1-6-7-8-9-10-11-13-24-15-17(27-18(20)23-5)16-26-28(21,22)25-14-12-19(2,3)4/h17H,6-16H2,1-5H3
InChIKeyDBWBVDZYJSBJOA-UHFFFAOYSA-N
XLogP2.72
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 71684644
(2-propanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165305155
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779354
(2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 75956890
(3-hexacosoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165222377
(3-pentacosoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165280386
[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87401997
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779323
(3-hexadecoxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138256444
(3-decoxy-2-heptacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165235679
(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165282531

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 88694898) is (2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)OC.
What is the InChIKey of (2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is DBWBVDZYJSBJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38NO8P/c1-6-7-8-9-10-11-13-24-15-17(27-18(20)23-5)16-26-28(21,22)25-14-12-19(2,3)4/h17H,6-16H2,1-5H3.
What are the key properties of (2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 427.48 g/mol, XLogP of 2.72, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88694898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).