20-(carbamoylamino)oxyicosyl-triphenylphosphanium

C39H58N2O2P+ — CID 174155052

IUPAC20-(carbamoylamino)oxyicosyl-triphenylphosphanium
SMILESNC(=O)NOCCCCCCCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H57N2O2P/c40-39(42)41-43-34-26-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-27-35-44(36-28-20-17-21-29-36,37-30-22-18-23-31-37)38-32-24-19-25-33-38/h17-25,28-33H,1-16,26-27,34-35H2,(H2-,40,41,42)/p+1
InChIKeyHEFQYXFANJUNPU-UHFFFAOYSA-O
MW617.88 g/mol
LogP9.60
Rot. Bonds25

About 20-(carbamoylamino)oxyicosyl-triphenylphosphanium

20-(carbamoylamino)oxyicosyl-triphenylphosphanium (PubChem CID 174155052) has the molecular formula C39H58N2O2P+ and a molecular weight of 617.88 g/mol. Its IUPAC name is 20-(carbamoylamino)oxyicosyl-triphenylphosphanium.

Molecular Properties

Compound Name20-(carbamoylamino)oxyicosyl-triphenylphosphanium
PubChem CID174155052
Molecular FormulaC39H58N2O2P+
Molecular Weight617.88 g/mol
Exact Mass617.42
IUPAC Name20-(carbamoylamino)oxyicosyl-triphenylphosphanium
SMILESNC(=O)NOCCCCCCCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H57N2O2P/c40-39(42)41-43-34-26-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-27-35-44(36-28-20-17-21-29-36,37-30-22-18-23-31-37)38-32-24-19-25-33-38/h17-25,28-33H,1-16,26-27,34-35H2,(H2-,40,41,42)/p+1
InChIKeyHEFQYXFANJUNPU-UHFFFAOYSA-O
XLogP9.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.88
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

10-(carbamoylamino)oxydecyl-triphenylphosphanium
CID 174155032
18-(carbamoylamino)oxyoctadecyl-triphenylphosphanium
CID 171409767
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
8-(carboxyamino)octyl-triphenylphosphanium
CID 158859185
3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide
CID 126958911
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
7-(carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851

Frequently Asked Questions

What is the IUPAC name of 20-(carbamoylamino)oxyicosyl-triphenylphosphanium?
The IUPAC name of 20-(carbamoylamino)oxyicosyl-triphenylphosphanium (CID 174155052) is 20-(carbamoylamino)oxyicosyl-triphenylphosphanium.
What is the SMILES notation for 20-(carbamoylamino)oxyicosyl-triphenylphosphanium?
The canonical SMILES for 20-(carbamoylamino)oxyicosyl-triphenylphosphanium is NC(=O)NOCCCCCCCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 20-(carbamoylamino)oxyicosyl-triphenylphosphanium?
The InChIKey is HEFQYXFANJUNPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H57N2O2P/c40-39(42)41-43-34-26-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-27-35-44(36-28-20-17-21-29-36,37-30-22-18-23-31-37)38-32-24-19-25-33-38/h17-25,28-33H,1-16,26-27,34-35H2,(H2-,40,41,42)/p+1.
What are the key properties of 20-(carbamoylamino)oxyicosyl-triphenylphosphanium?
20-(carbamoylamino)oxyicosyl-triphenylphosphanium has a molecular weight of 617.88 g/mol, XLogP of 9.60, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(carbamoylamino)oxyicosyl-triphenylphosphanium is sourced from PubChem (CID 174155052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).