hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate

C25H54NO4P — CID 44612947

IUPAChexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(CCC)CCC
InChIInChI=1S/C25H54NO4P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29-31(27,28)30-25-23-26(4,21-6-2)22-7-3/h5-25H2,1-4H3
InChIKeyHKNJYBDEEDQPFE-UHFFFAOYSA-N
MW463.68 g/mol
LogP7.24
Rot. Bonds24

About hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate

hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate (PubChem CID 44612947) has the molecular formula C25H54NO4P and a molecular weight of 463.68 g/mol. Its IUPAC name is hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate.

Molecular Properties

Compound Namehexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate
PubChem CID44612947
Molecular FormulaC25H54NO4P
Molecular Weight463.68 g/mol
Exact Mass463.38
IUPAC Namehexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(CCC)CCC
InChIInChI=1S/C25H54NO4P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29-31(27,28)30-25-23-26(4,21-6-2)22-7-3/h5-25H2,1-4H3
InChIKeyHKNJYBDEEDQPFE-UHFFFAOYSA-N
XLogP7.24
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.68
LogP ≤ 57.24
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

2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate
CID 58922763
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
diicosyl phosphate
CID 21219883
2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
CID 177436381
2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
CID 118731034
hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
CID 45487018
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
CID 45486965
chromium(2+);dihexyl phosphate
CID 18626712
beryllium bis(dihexadecyl phosphate)
CID 102241208
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate?
The IUPAC name of hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate (CID 44612947) is hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate.
What is the SMILES notation for hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate?
The canonical SMILES for hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(CCC)CCC.
What is the InChIKey of hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate?
The InChIKey is HKNJYBDEEDQPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54NO4P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29-31(27,28)30-25-23-26(4,21-6-2)22-7-3/h5-25H2,1-4H3.
What are the key properties of hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate?
hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate has a molecular weight of 463.68 g/mol, XLogP of 7.24, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate is sourced from PubChem (CID 44612947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).