[(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H80NO7P — CID 52923766

IUPAC[(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C39H80NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40(3,4)5)47-39(41)32-30-28-26-24-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1
InChIKeyVHLHDGWYOSJUCV-KXQOOQHDSA-N
MW706.04 g/mol
LogP10.70
Rot. Bonds38

About [(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 52923766) has the molecular formula C39H80NO7P and a molecular weight of 706.04 g/mol. Its IUPAC name is [(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID52923766
Molecular FormulaC39H80NO7P
Molecular Weight706.04 g/mol
Exact Mass705.57
IUPAC Name[(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C39H80NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40(3,4)5)47-39(41)32-30-28-26-24-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1
InChIKeyVHLHDGWYOSJUCV-KXQOOQHDSA-N
XLogP10.70
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.04
LogP ≤ 510.70
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

(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165300620
(2-pentacosanoyloxy-3-pentacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165194878
(3-hexacosoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165286724
(2-tetracosanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165187680
[(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
(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 52923766) is [(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VHLHDGWYOSJUCV-KXQOOQHDSA-N. The full InChI is InChI=1S/C39H80NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40(3,4)5)47-39(41)32-30-28-26-24-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1.
What are the key properties of [(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 706.04 g/mol, XLogP of 10.70, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-octadecoxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 52923766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).