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

C33H68NO7P — CID 165284988

IUPAC(3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C33H68NO7P/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-33(35)41-32(30-38-28-25-23-21-15-13-11-9-7-2)31-40-42(36,37)39-29-27-34(3,4)5/h32H,6-31H2,1-5H3
InChIKeyQYOHNKYJLFMBPJ-UHFFFAOYSA-N
MW621.88 g/mol
LogP8.35
Rot. Bonds32

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

(3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165284988) has the molecular formula C33H68NO7P and a molecular weight of 621.88 g/mol. Its IUPAC name is (3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165284988
Molecular FormulaC33H68NO7P
Molecular Weight621.88 g/mol
Exact Mass621.47
IUPAC Name(3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C33H68NO7P/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-33(35)41-32(30-38-28-25-23-21-15-13-11-9-7-2)31-40-42(36,37)39-29-27-34(3,4)5/h32H,6-31H2,1-5H3
InChIKeyQYOHNKYJLFMBPJ-UHFFFAOYSA-N
XLogP8.35
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.88
LogP ≤ 58.35
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-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 165284988) is (3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QYOHNKYJLFMBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68NO7P/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-33(35)41-32(30-38-28-25-23-21-15-13-11-9-7-2)31-40-42(36,37)39-29-27-34(3,4)5/h32H,6-31H2,1-5H3.
What are the key properties of (3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 621.88 g/mol, XLogP of 8.35, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165284988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).