2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C46H91N2O10P — CID 122379696

IUPAC2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC1(CC)OCC(C)(C)N1[O-]
InChIInChI=1S/C46H91N2O10P/c1-8-10-11-12-13-14-15-16-19-22-25-28-31-34-43(49)54-39-42(40-57-59(52,53)56-38-37-48(5,6)7)58-44(50)35-32-29-26-23-20-17-18-21-24-27-30-33-36-46(9-2)47(51)45(3,4)41-55-46/h42H,8-41H2,1-7H3,(H,52,53)/t42-,46?/m1/s1
InChIKeyAPPDSSRYJCZIQJ-BKVZMYJLSA-N
MW863.21 g/mol
LogP11.94
Rot. Bonds40

About 2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 122379696) has the molecular formula C46H91N2O10P and a molecular weight of 863.21 g/mol. Its IUPAC name is 2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID122379696
Molecular FormulaC46H91N2O10P
Molecular Weight863.21 g/mol
Exact Mass862.64
IUPAC Name2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC1(CC)OCC(C)(C)N1[O-]
InChIInChI=1S/C46H91N2O10P/c1-8-10-11-12-13-14-15-16-19-22-25-28-31-34-43(49)54-39-42(40-57-59(52,53)56-38-37-48(5,6)7)58-44(50)35-32-29-26-23-20-17-18-21-24-27-30-33-36-46(9-2)47(51)45(3,4)41-55-46/h42H,8-41H2,1-7H3,(H,52,53)/t42-,46?/m1/s1
InChIKeyAPPDSSRYJCZIQJ-BKVZMYJLSA-N
XLogP11.94
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.21
LogP ≤ 511.94
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'}

Analyze 2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 132512826
CID 132512826
[3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 155486960
tris(2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium);phosphate
CID 157454298
2-[[(2S)-3-docosanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134742731
2-[(3-decanoyloxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78383989
2-[hydroxy-(2-tricosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 78384001
2-[hydroxy-[(2R)-2-octadecanoyloxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313728
2-[hydroxy-(2-nonanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313031
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 122379696) is 2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC1(CC)OCC(C)(C)N1[O-].
What is the InChIKey of 2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is APPDSSRYJCZIQJ-BKVZMYJLSA-N. The full InChI is InChI=1S/C46H91N2O10P/c1-8-10-11-12-13-14-15-16-19-22-25-28-31-34-43(49)54-39-42(40-57-59(52,53)56-38-37-48(5,6)7)58-44(50)35-32-29-26-23-20-17-18-21-24-27-30-33-36-46(9-2)47(51)45(3,4)41-55-46/h42H,8-41H2,1-7H3,(H,52,53)/t42-,46?/m1/s1.
What are the key properties of 2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 863.21 g/mol, XLogP of 11.94, 40 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 122379696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).