2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C35H75N3O5P+ — CID 13282813

IUPAC2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCNC(=O)N(CCCCCCCCCCC)CCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C35H74N3O5P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-36-35(39)37(30-28-26-24-22-15-13-11-9-7-2)31-33-42-44(40,41)43-34-32-38(3,4)5/h6-34H2,1-5H3,(H-,36,39,40,41)/p+1
InChIKeyNDFOEQOFRSWDNW-UHFFFAOYSA-O
MW648.98 g/mol
LogP9.85
Rot. Bonds33

About 2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 13282813) has the molecular formula C35H75N3O5P+ and a molecular weight of 648.98 g/mol. Its IUPAC name is 2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID13282813
Molecular FormulaC35H75N3O5P+
Molecular Weight648.98 g/mol
Exact Mass648.54
IUPAC Name2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCNC(=O)N(CCCCCCCCCCC)CCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C35H74N3O5P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-36-35(39)37(30-28-26-24-22-15-13-11-9-7-2)31-33-42-44(40,41)43-34-32-38(3,4)5/h6-34H2,1-5H3,(H-,36,39,40,41)/p+1
InChIKeyNDFOEQOFRSWDNW-UHFFFAOYSA-O
XLogP9.85
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.98
LogP ≤ 59.85
H-Bond Donors ≤ 52
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'}

Analyze 2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 54390687
2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282809
2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282830
1,1,3-tri(undecyl)urea
CID 168918847
1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium
CID 88674061
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
methane;1,1,3-trioctylurea
CID 163789497
2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 24802435
2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10346736
2-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282820
3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
CID 88673978
1-octyl-1,3-dipropylurea
CID 87897947

Frequently Asked Questions

What is the IUPAC name of 2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 13282813) is 2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCNC(=O)N(CCCCCCCCCCC)CCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NDFOEQOFRSWDNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H74N3O5P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-36-35(39)37(30-28-26-24-22-15-13-11-9-7-2)31-33-42-44(40,41)43-34-32-38(3,4)5/h6-34H2,1-5H3,(H-,36,39,40,41)/p+1.
What are the key properties of 2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 648.98 g/mol, XLogP of 9.85, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 13282813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).