(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C30H62NO7P — CID 165282531

IUPAC(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C30H62NO7P/c1-6-8-10-12-14-16-17-19-21-23-30(32)38-29(27-35-25-22-20-18-15-13-11-9-7-2)28-37-39(33,34)36-26-24-31(3,4)5/h29H,6-28H2,1-5H3
InChIKeyQOWZLHNAJFEOGL-UHFFFAOYSA-N
MW579.80 g/mol
LogP7.18
Rot. Bonds29

About (3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165282531) has the molecular formula C30H62NO7P and a molecular weight of 579.80 g/mol. Its IUPAC name is (3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165282531
Molecular FormulaC30H62NO7P
Molecular Weight579.80 g/mol
Exact Mass579.43
IUPAC Name(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C30H62NO7P/c1-6-8-10-12-14-16-17-19-21-23-30(32)38-29(27-35-25-22-20-18-15-13-11-9-7-2)28-37-39(33,34)36-26-24-31(3,4)5/h29H,6-28H2,1-5H3
InChIKeyQOWZLHNAJFEOGL-UHFFFAOYSA-N
XLogP7.18
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.80
LogP ≤ 57.18
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
(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

Frequently Asked Questions

What is the IUPAC name of (3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 165282531) is (3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QOWZLHNAJFEOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62NO7P/c1-6-8-10-12-14-16-17-19-21-23-30(32)38-29(27-35-25-22-20-18-15-13-11-9-7-2)28-37-39(33,34)36-26-24-31(3,4)5/h29H,6-28H2,1-5H3.
What are the key properties of (3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 579.80 g/mol, XLogP of 7.18, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165282531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).