2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate

C25H54N3O5P — CID 13282830

IUPAC2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCNC(=O)N(C)CCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C25H54N3O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-25(29)27(2)21-23-32-34(30,31)33-24-22-28(3,4)5/h6-24H2,1-5H3,(H-,26,29,30,31)
InChIKeyJBBIXRQJZQLUOL-UHFFFAOYSA-N
MW507.70 g/mol
LogP5.32
Rot. Bonds23

About 2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate

2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 13282830) has the molecular formula C25H54N3O5P and a molecular weight of 507.70 g/mol. Its IUPAC name is 2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID13282830
Molecular FormulaC25H54N3O5P
Molecular Weight507.70 g/mol
Exact Mass507.38
IUPAC Name2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCNC(=O)N(C)CCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C25H54N3O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-25(29)27(2)21-23-32-34(30,31)33-24-22-28(3,4)5/h6-24H2,1-5H3,(H-,26,29,30,31)
InChIKeyJBBIXRQJZQLUOL-UHFFFAOYSA-N
XLogP5.32
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 55.32
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

1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium
CID 88674061
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813
1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556687
2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282820
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 54390687
1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556522
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552

Frequently Asked Questions

What is the IUPAC name of 2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 13282830) is 2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCNC(=O)N(C)CCOP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is JBBIXRQJZQLUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N3O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-25(29)27(2)21-23-32-34(30,31)33-24-22-28(3,4)5/h6-24H2,1-5H3,(H-,26,29,30,31).
What are the key properties of 2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 507.70 g/mol, XLogP of 5.32, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 13282830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).