2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium

C63H130N2O6P+ — CID 138129827

IUPAC2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-42-40-38-36-34-29-27-25-23-21-19-17-15-13-11-9-7-2/h61-62,66H,6-60H2,1-5H3,(H-,64,67,68,69)/p+1
InChIKeyBRRGGHXWTNUGCE-UHFFFAOYSA-O
MW1042.71 g/mol
LogP20.00
Rot. Bonds61

About 2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138129827) has the molecular formula C63H130N2O6P+ and a molecular weight of 1042.71 g/mol. Its IUPAC name is 2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID138129827
Molecular FormulaC63H130N2O6P+
Molecular Weight1042.71 g/mol
Exact Mass1041.97
IUPAC Name2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-42-40-38-36-34-29-27-25-23-21-19-17-15-13-11-9-7-2/h61-62,66H,6-60H2,1-5H3,(H-,64,67,68,69)/p+1
InChIKeyBRRGGHXWTNUGCE-UHFFFAOYSA-O
XLogP20.00
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds61
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.71
LogP ≤ 520.00
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'}

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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-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138129827) is 2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BRRGGHXWTNUGCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-42-40-38-36-34-29-27-25-23-21-19-17-15-13-11-9-7-2/h61-62,66H,6-60H2,1-5H3,(H-,64,67,68,69)/p+1.
What are the key properties of 2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1042.71 g/mol, XLogP of 20.00, 61 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-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138129827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).