[3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H91N2O10P — CID 155486960

IUPAC[3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC1(CCCCCC)OCC(C)(C)N1O
InChIInChI=1S/C46H91N2O10P/c1-8-10-12-14-15-16-17-18-19-20-23-26-29-33-43(49)54-39-42(40-57-59(52,53)56-38-37-48(5,6)7)58-44(50)34-30-27-24-21-22-25-28-32-36-46(35-31-13-11-9-2)47(51)45(3,4)41-55-46/h42,51H,8-41H2,1-7H3
InChIKeyUYJBJLSDHZCDDN-UHFFFAOYSA-N
MW863.21 g/mol
LogP11.20
Rot. Bonds40

About [3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 155486960) has the molecular formula C46H91N2O10P and a molecular weight of 863.21 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID155486960
Molecular FormulaC46H91N2O10P
Molecular Weight863.21 g/mol
Exact Mass862.64
IUPAC Name[3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC1(CCCCCC)OCC(C)(C)N1O
InChIInChI=1S/C46H91N2O10P/c1-8-10-12-14-15-16-17-18-19-20-23-26-29-33-43(49)54-39-42(40-57-59(52,53)56-38-37-48(5,6)7)58-44(50)34-30-27-24-21-22-25-28-32-36-46(35-31-13-11-9-2)47(51)45(3,4)41-55-46/h42,51H,8-41H2,1-7H3
InChIKeyUYJBJLSDHZCDDN-UHFFFAOYSA-N
XLogP11.20
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.21
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze [3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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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 [3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 155486960) is [3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC1(CCCCCC)OCC(C)(C)N1O.
What is the InChIKey of [3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is UYJBJLSDHZCDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91N2O10P/c1-8-10-12-14-15-16-17-18-19-20-23-26-29-33-43(49)54-39-42(40-57-59(52,53)56-38-37-48(5,6)7)58-44(50)34-30-27-24-21-22-25-28-32-36-46(35-31-13-11-9-2)47(51)45(3,4)41-55-46/h42,51H,8-41H2,1-7H3.
What are the key properties of [3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 863.21 g/mol, XLogP of 11.20, 40 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 155486960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).