2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium

C42H89NO6P+ — CID 10580825

IUPAC2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(C)(COCCCCCCCCCCCCCCCC)COP(=O)(O)O[13CH2]C[N+](C)(C)C
InChIInChI=1S/C42H88NO6P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-39-42(3,41-49-50(44,45)48-38-35-43(4,5)6)40-47-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-41H2,1-6H3/p+1/i38+1
InChIKeyAJTKCAZHTFLVJE-KXBFVSICSA-O
MW736.14 g/mol
LogP12.83
Rot. Bonds41

About 2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium

2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium (PubChem CID 10580825) has the molecular formula C42H89NO6P+ and a molecular weight of 736.14 g/mol. Its IUPAC name is 2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
PubChem CID10580825
Molecular FormulaC42H89NO6P+
Molecular Weight736.14 g/mol
Exact Mass735.65
IUPAC Name2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(C)(COCCCCCCCCCCCCCCCC)COP(=O)(O)O[13CH2]C[N+](C)(C)C
InChIInChI=1S/C42H88NO6P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-39-42(3,41-49-50(44,45)48-38-35-43(4,5)6)40-47-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-41H2,1-6H3/p+1/i38+1
InChIKeyAJTKCAZHTFLVJE-KXBFVSICSA-O
XLogP12.83
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.14
LogP ≤ 512.83
H-Bond Donors ≤ 51
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-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate
CID 10557248
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
(2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10301763
2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 13036439
2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101469769

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium?
The IUPAC name of 2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium (CID 10580825) is 2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium?
The canonical SMILES for 2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(C)(COCCCCCCCCCCCCCCCC)COP(=O)(O)O[13CH2]C[N+](C)(C)C.
What is the InChIKey of 2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium?
The InChIKey is AJTKCAZHTFLVJE-KXBFVSICSA-O. The full InChI is InChI=1S/C42H88NO6P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-39-42(3,41-49-50(44,45)48-38-35-43(4,5)6)40-47-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-41H2,1-6H3/p+1/i38+1.
What are the key properties of 2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium?
2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium has a molecular weight of 736.14 g/mol, XLogP of 12.83, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium is sourced from PubChem (CID 10580825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).