2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C46H89N3O8P+ — CID 101196758

IUPAC2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCCCCCCCCn1ccnc1C)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C46H88N3O8P/c1-7-8-9-10-11-12-13-15-18-21-24-27-30-33-44(50)54-40-46(3,42-57-58(52,53)56-39-38-49(4,5)6)41-55-45(51)34-31-28-25-22-19-16-14-17-20-23-26-29-32-36-48-37-35-47-43(48)2/h35,37H,7-34,36,38-42H2,1-6H3/p+1
InChIKeyJNPNEOQGQANRFL-UHFFFAOYSA-O
MW843.20 g/mol
LogP12.07
Rot. Bonds41

About 2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 101196758) has the molecular formula C46H89N3O8P+ and a molecular weight of 843.20 g/mol. Its IUPAC name is 2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID101196758
Molecular FormulaC46H89N3O8P+
Molecular Weight843.20 g/mol
Exact Mass842.64
IUPAC Name2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCCCCCCCCn1ccnc1C)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C46H88N3O8P/c1-7-8-9-10-11-12-13-15-18-21-24-27-30-33-44(50)54-40-46(3,42-57-58(52,53)56-39-38-49(4,5)6)41-55-45(51)34-31-28-25-22-19-16-14-17-20-23-26-29-32-36-48-37-35-47-43(48)2/h35,37H,7-34,36,38-42H2,1-6H3/p+1
InChIKeyJNPNEOQGQANRFL-UHFFFAOYSA-O
XLogP12.07
TPSA126.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.20
LogP ≤ 512.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 71539061
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
CID 10580825
2-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313974
2-[hydroxy-[(2R)-2-hydroxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313977
2-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 3045267
2-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138138810
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
2-[[(2S)-3-docosanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134742731
2-[(3-decanoyloxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78383989

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 101196758) is 2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCCCCCCCCn1ccnc1C)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is JNPNEOQGQANRFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H88N3O8P/c1-7-8-9-10-11-12-13-15-18-21-24-27-30-33-44(50)54-40-46(3,42-57-58(52,53)56-39-38-49(4,5)6)41-55-45(51)34-31-28-25-22-19-16-14-17-20-23-26-29-32-36-48-37-35-47-43(48)2/h35,37H,7-34,36,38-42H2,1-6H3/p+1.
What are the key properties of 2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 843.20 g/mol, XLogP of 12.07, 41 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hexadecanoyloxymethyl)-2-methyl-3-[16-(2-methylimidazol-1-yl)hexadecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101196758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).