[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate

C46H96NO6P — CID 10557248

IUPAC[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(C)(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCCCCCC[N+](C)(C)C
InChIInChI=1S/C46H96NO6P/c1-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40-50-43-46(3,45-53-54(48,49)52-42-38-34-31-35-39-47(4,5)6)44-51-41-37-33-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-45H2,1-6H3
InChIKeyWBRGWWYVVLCZTB-UHFFFAOYSA-N
MW790.25 g/mol
LogP13.76
Rot. Bonds45

About [3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate

[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate (PubChem CID 10557248) has the molecular formula C46H96NO6P and a molecular weight of 790.25 g/mol. Its IUPAC name is [3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate.

Molecular Properties

Compound Name[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate
PubChem CID10557248
Molecular FormulaC46H96NO6P
Molecular Weight790.25 g/mol
Exact Mass789.70
IUPAC Name[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(C)(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCCCCCC[N+](C)(C)C
InChIInChI=1S/C46H96NO6P/c1-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40-50-43-46(3,45-53-54(48,49)52-42-38-34-31-35-39-47(4,5)6)44-51-41-37-33-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-45H2,1-6H3
InChIKeyWBRGWWYVVLCZTB-UHFFFAOYSA-N
XLogP13.76
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.25
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
(2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10301763
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
CID 10580825
(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate
CID 14017161
decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
CID 45486965
bis(decyl(trimethyl)azanium);octyl phosphate
CID 170436231
bis[2-(2-tridecoxyethoxy)ethyl] phosphate
CID 20977113
diicosyl phosphate
CID 21219883

Frequently Asked Questions

What is the IUPAC name of [3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate?
The IUPAC name of [3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate (CID 10557248) is [3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate.
What is the SMILES notation for [3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate?
The canonical SMILES for [3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate is CCCCCCCCCCCCCCCCOCC(C)(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCCCCCC[N+](C)(C)C.
What is the InChIKey of [3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate?
The InChIKey is WBRGWWYVVLCZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H96NO6P/c1-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40-50-43-46(3,45-53-54(48,49)52-42-38-34-31-35-39-47(4,5)6)44-51-41-37-33-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-45H2,1-6H3.
What are the key properties of [3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate?
[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate has a molecular weight of 790.25 g/mol, XLogP of 13.76, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate is sourced from PubChem (CID 10557248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).