(3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C26H54NO7P — CID 165276641

IUPAC(3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C26H54NO7P/c1-6-8-10-11-12-13-14-15-16-18-21-31-23-25(34-26(28)19-17-9-7-2)24-33-35(29,30)32-22-20-27(3,4)5/h25H,6-24H2,1-5H3
InChIKeyPRUBJPBMYIQRNC-UHFFFAOYSA-N
MW523.69 g/mol
LogP5.62
Rot. Bonds25

About (3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165276641) has the molecular formula C26H54NO7P and a molecular weight of 523.69 g/mol. Its IUPAC name is (3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165276641
Molecular FormulaC26H54NO7P
Molecular Weight523.69 g/mol
Exact Mass523.36
IUPAC Name(3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C26H54NO7P/c1-6-8-10-11-12-13-14-15-16-18-21-31-23-25(34-26(28)19-17-9-7-2)24-33-35(29,30)32-22-20-27(3,4)5/h25H,6-24H2,1-5H3
InChIKeyPRUBJPBMYIQRNC-UHFFFAOYSA-N
XLogP5.62
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.69
LogP ≤ 55.62
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 (3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 165276641) is (3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC.
What is the InChIKey of (3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is PRUBJPBMYIQRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO7P/c1-6-8-10-11-12-13-14-15-16-18-21-31-23-25(34-26(28)19-17-9-7-2)24-33-35(29,30)32-22-20-27(3,4)5/h25H,6-24H2,1-5H3.
What are the key properties of (3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 523.69 g/mol, XLogP of 5.62, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165276641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).