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

C21H47N3O5P+ — CID 13282809

IUPAC2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCN(CCOP(=O)(O)OCC[N+](C)(C)C)C(=O)N(C)C
InChIInChI=1S/C21H46N3O5P/c1-7-8-9-10-11-12-13-14-15-16-23(21(25)22(2)3)17-19-28-30(26,27)29-20-18-24(4,5)6/h7-20H2,1-6H3/p+1
InChIKeyNRNWYAPLYZOTGC-UHFFFAOYSA-O
MW452.60 g/mol
LogP4.34
Rot. Bonds18

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

2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 13282809) has the molecular formula C21H47N3O5P+ and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID13282809
Molecular FormulaC21H47N3O5P+
Molecular Weight452.60 g/mol
Exact Mass452.32
IUPAC Name2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCN(CCOP(=O)(O)OCC[N+](C)(C)C)C(=O)N(C)C
InChIInChI=1S/C21H46N3O5P/c1-7-8-9-10-11-12-13-14-15-16-23(21(25)22(2)3)17-19-28-30(26,27)29-20-18-24(4,5)6/h7-20H2,1-6H3/p+1
InChIKeyNRNWYAPLYZOTGC-UHFFFAOYSA-O
XLogP4.34
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
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-[dimethylcarbamoyl(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-[dimethylcarbamoyl(hexadecyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282820
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813
2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 54390687
1,1-dimethyl-3,3-dioctylurea
CID 139841323
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[[2-(dimethylcarbamoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10347585
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356

Frequently Asked Questions

What is the IUPAC name of 2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 13282809) is 2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCN(CCOP(=O)(O)OCC[N+](C)(C)C)C(=O)N(C)C.
What is the InChIKey of 2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NRNWYAPLYZOTGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H46N3O5P/c1-7-8-9-10-11-12-13-14-15-16-23(21(25)22(2)3)17-19-28-30(26,27)29-20-18-24(4,5)6/h7-20H2,1-6H3/p+1.
What are the key properties of 2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 452.60 g/mol, XLogP of 4.34, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 13282809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).