[(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C18H39N2O7P — CID 71684644

IUPAC[(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC
InChIInChI=1S/C18H39N2O7P/c1-6-7-8-9-10-11-13-24-15-17(27-18(21)19-2)16-26-28(22,23)25-14-12-20(3,4)5/h17H,6-16H2,1-5H3,(H-,19,21,22,23)/t17-/m1/s1
InChIKeyOUTYDBKAYFQMHA-QGZVFWFLSA-N
MW426.49 g/mol
LogP2.30
Rot. Bonds17

About [(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 71684644) has the molecular formula C18H39N2O7P and a molecular weight of 426.49 g/mol. Its IUPAC name is [(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID71684644
Molecular FormulaC18H39N2O7P
Molecular Weight426.49 g/mol
Exact Mass426.25
IUPAC Name[(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC
InChIInChI=1S/C18H39N2O7P/c1-6-7-8-9-10-11-13-24-15-17(27-18(21)19-2)16-26-28(22,23)25-14-12-20(3,4)5/h17H,6-16H2,1-5H3,(H-,19,21,22,23)/t17-/m1/s1
InChIKeyOUTYDBKAYFQMHA-QGZVFWFLSA-N
XLogP2.30
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.30
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_2', 'substructure': 'N/A'}

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Related Compounds

(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
(2-propanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165305155
(2-decanoyloxy-3-hexadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138304415
(2-octadecanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165216714
(2-heptadecanoyloxy-3-hexacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165212420
(2-decanoyloxy-3-tetracosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165258515
(3-hexacosoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165222377
(3-pentacosoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165280386
(3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165199892
(3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165276641
(2-docosanoyloxy-3-tridecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165218178
[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87401997

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 71684644) is [(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC.
What is the InChIKey of [(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is OUTYDBKAYFQMHA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H39N2O7P/c1-6-7-8-9-10-11-13-24-15-17(27-18(21)19-2)16-26-28(22,23)25-14-12-20(3,4)5/h17H,6-16H2,1-5H3,(H-,19,21,22,23)/t17-/m1/s1.
What are the key properties of [(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 426.49 g/mol, XLogP of 2.30, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 71684644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).