2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium

C61H126N2O6P+ — CID 138117791

IUPAC2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H125N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-61(65)62-59(58-69-70(66,67)68-57-56-63(3,4)5)60(64)54-52-50-48-46-44-42-40-38-25-23-21-19-17-15-13-11-9-7-2/h59-60,64H,6-58H2,1-5H3,(H-,62,65,66,67)/p+1
InChIKeyAGFBGPRUPROJSI-UHFFFAOYSA-O
MW1014.66 g/mol
LogP19.22
Rot. Bonds59

About 2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138117791) has the molecular formula C61H126N2O6P+ and a molecular weight of 1014.66 g/mol. Its IUPAC name is 2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID138117791
Molecular FormulaC61H126N2O6P+
Molecular Weight1014.66 g/mol
Exact Mass1013.93
IUPAC Name2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H125N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-61(65)62-59(58-69-70(66,67)68-57-56-63(3,4)5)60(64)54-52-50-48-46-44-42-40-38-25-23-21-19-17-15-13-11-9-7-2/h59-60,64H,6-58H2,1-5H3,(H-,62,65,66,67)/p+1
InChIKeyAGFBGPRUPROJSI-UHFFFAOYSA-O
XLogP19.22
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds59
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.66
LogP ≤ 519.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[3-hydroxy-2-(nonadecanoylamino)heptadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 133039770
2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134732777
2-[hydroxy-[3-hydroxy-2-(tetradecanoylamino)hexadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 133039530
2-[hydroxy-[3-hydroxy-2-(tridecanoylamino)hexacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138184887
2-[[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134771549
2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138266116
2-[[2-(decanoylamino)-3-hydroxyicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 133040248
2-[[2-(dodecanoylamino)-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 133039526
2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138219271
2-[hydroxy-[3-hydroxy-2-(tetratetracontanoylamino)hexatriacontoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164502021
2-[hydroxy-[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)pentadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134750534
2-[[2-(dotriacontanoylamino)-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138263473

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138117791) is 2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is AGFBGPRUPROJSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H125N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-61(65)62-59(58-69-70(66,67)68-57-56-63(3,4)5)60(64)54-52-50-48-46-44-42-40-38-25-23-21-19-17-15-13-11-9-7-2/h59-60,64H,6-58H2,1-5H3,(H-,62,65,66,67)/p+1.
What are the key properties of 2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1014.66 g/mol, XLogP of 19.22, 59 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138117791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).