2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C46H90N4O8P+ — CID 102156978

IUPAC2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCn1cc(CCCCCCCC)nn1
InChIInChI=1S/C46H89N4O8P/c1-6-8-10-12-14-15-16-17-18-20-23-27-31-35-45(51)55-41-44(42-57-59(53,54)56-39-38-50(3,4)5)58-46(52)36-32-28-24-21-19-22-25-29-33-37-49-40-43(47-48-49)34-30-26-13-11-9-7-2/h40,44H,6-39,41-42H2,1-5H3/p+1/t44-/m1/s1
InChIKeyFBNNAQLOKWKYIT-USYZEHPZSA-O
MW858.22 g/mol
LogP11.86
Rot. Bonds43

About 2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 102156978) has the molecular formula C46H90N4O8P+ and a molecular weight of 858.22 g/mol. Its IUPAC name is 2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID102156978
Molecular FormulaC46H90N4O8P+
Molecular Weight858.22 g/mol
Exact Mass857.65
IUPAC Name2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCn1cc(CCCCCCCC)nn1
InChIInChI=1S/C46H89N4O8P/c1-6-8-10-12-14-15-16-17-18-20-23-27-31-35-45(51)55-41-44(42-57-59(53,54)56-39-38-50(3,4)5)58-46(52)36-32-28-24-21-19-22-25-29-33-37-49-40-43(47-48-49)34-30-26-13-11-9-7-2/h40,44H,6-39,41-42H2,1-5H3/p+1/t44-/m1/s1
InChIKeyFBNNAQLOKWKYIT-USYZEHPZSA-O
XLogP11.86
TPSA139.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds43
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.22
LogP ≤ 511.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

2-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 102156978) is 2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCn1cc(CCCCCCCC)nn1.
What is the InChIKey of 2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is FBNNAQLOKWKYIT-USYZEHPZSA-O. The full InChI is InChI=1S/C46H89N4O8P/c1-6-8-10-12-14-15-16-17-18-20-23-27-31-35-45(51)55-41-44(42-57-59(53,54)56-39-38-50(3,4)5)58-46(52)36-32-28-24-21-19-22-25-29-33-37-49-40-43(47-48-49)34-30-26-13-11-9-7-2/h40,44H,6-39,41-42H2,1-5H3/p+1/t44-/m1/s1.
What are the key properties of 2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 858.22 g/mol, XLogP of 11.86, 43 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 102156978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).