2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate

C24H52NO4P — CID 58922763

IUPAC2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(CC)CCC
InChIInChI=1S/C24H52NO4P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-30(26,27)29-24-22-25(4,7-3)21-6-2/h5-24H2,1-4H3
InChIKeyMONQQOFXJVNPOD-UHFFFAOYSA-N
MW449.66 g/mol
LogP6.85
Rot. Bonds23

About 2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate

2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate (PubChem CID 58922763) has the molecular formula C24H52NO4P and a molecular weight of 449.66 g/mol. Its IUPAC name is 2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate.

Molecular Properties

Compound Name2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate
PubChem CID58922763
Molecular FormulaC24H52NO4P
Molecular Weight449.66 g/mol
Exact Mass449.36
IUPAC Name2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(CC)CCC
InChIInChI=1S/C24H52NO4P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-30(26,27)29-24-22-25(4,7-3)21-6-2/h5-24H2,1-4H3
InChIKeyMONQQOFXJVNPOD-UHFFFAOYSA-N
XLogP6.85
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate
CID 44612947
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
diicosyl phosphate
CID 21219883
hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
CID 45487018
2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
CID 118731034
2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
CID 177436381
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
CID 45486965
beryllium bis(dihexadecyl phosphate)
CID 102241208
chromium(2+);dihexyl phosphate
CID 18626712
azanium didecyl phosphate
CID 157179907
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313

Frequently Asked Questions

What is the IUPAC name of 2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate?
The IUPAC name of 2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate (CID 58922763) is 2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate.
What is the SMILES notation for 2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate?
The canonical SMILES for 2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(CC)CCC.
What is the InChIKey of 2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate?
The InChIKey is MONQQOFXJVNPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52NO4P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-30(26,27)29-24-22-25(4,7-3)21-6-2/h5-24H2,1-4H3.
What are the key properties of 2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate?
2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate has a molecular weight of 449.66 g/mol, XLogP of 6.85, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate is sourced from PubChem (CID 58922763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).