(2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C33H66NO8P — CID 24779235

IUPAC(2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C33H66NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-33(36)42-31(29-39-32(35)25-23-21-11-9-7-2)30-41-43(37,38)40-28-27-34(3,4)5/h31H,6-30H2,1-5H3
InChIKeyVMLCCSLGXVMPQE-UHFFFAOYSA-N
MW635.86 g/mol
LogP7.88
Rot. Bonds31

About (2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779235) has the molecular formula C33H66NO8P and a molecular weight of 635.86 g/mol. Its IUPAC name is (2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779235
Molecular FormulaC33H66NO8P
Molecular Weight635.86 g/mol
Exact Mass635.45
IUPAC Name(2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C33H66NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-33(36)42-31(29-39-32(35)25-23-21-11-9-7-2)30-41-43(37,38)40-28-27-34(3,4)5/h31H,6-30H2,1-5H3
InChIKeyVMLCCSLGXVMPQE-UHFFFAOYSA-N
XLogP7.88
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.86
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583
(2-nonadecanoyloxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779165

Frequently Asked Questions

What is the IUPAC name of (2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 24779235) is (2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VMLCCSLGXVMPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-33(36)42-31(29-39-32(35)25-23-21-11-9-7-2)30-41-43(37,38)40-28-27-34(3,4)5/h31H,6-30H2,1-5H3.
What are the key properties of (2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 635.86 g/mol, XLogP of 7.88, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).