2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium

C37H77N3O5P+ — CID 54390687

IUPAC2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCNC(=O)N(CCCCCCCCCCC)CCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C37H76N3O5P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-38-37(41)39(32-30-28-26-24-15-13-11-9-7-2)33-35-44-46(42,43)45-36-34-40(3,4)5/h18-19H,6-17,20-36H2,1-5H3,(H-,38,41,42,43)/p+1
InChIKeyVGKHYPZRTSEUEQ-UHFFFAOYSA-O
MW675.01 g/mol
LogP10.41
Rot. Bonds34

About 2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 54390687) has the molecular formula C37H77N3O5P+ and a molecular weight of 675.01 g/mol. Its IUPAC name is 2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID54390687
Molecular FormulaC37H77N3O5P+
Molecular Weight675.01 g/mol
Exact Mass674.56
IUPAC Name2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCNC(=O)N(CCCCCCCCCCC)CCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C37H76N3O5P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-38-37(41)39(32-30-28-26-24-15-13-11-9-7-2)33-35-44-46(42,43)45-36-34-40(3,4)5/h18-19H,6-17,20-36H2,1-5H3,(H-,38,41,42,43)/p+1
InChIKeyVGKHYPZRTSEUEQ-UHFFFAOYSA-O
XLogP10.41
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.01
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282809
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282830
2-[[(E)-dec-1-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11573327
1,1,3-tri(undecyl)urea
CID 168918847
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323
1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium
CID 88674061
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
2-[hydroxy-[4-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]-4-oxobutoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164732386
ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium
CID 91176227

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium (CID 54390687) is 2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC=CCCCCCCCCNC(=O)N(CCCCCCCCCCC)CCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VGKHYPZRTSEUEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H76N3O5P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-38-37(41)39(32-30-28-26-24-15-13-11-9-7-2)33-35-44-46(42,43)45-36-34-40(3,4)5/h18-19H,6-17,20-36H2,1-5H3,(H-,38,41,42,43)/p+1.
What are the key properties of 2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 675.01 g/mol, XLogP of 10.41, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 54390687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).