[10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

C32H39F3N3O5P — CID 164601062

IUPAC[10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
SMILESO=C(NO)NC(=O)NCCCCCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H39F3N3O5P/c33-32(34,35)29(39)43-44(26-18-10-7-11-19-26,27-20-12-8-13-21-27,28-22-14-9-15-23-28)25-17-6-4-2-1-3-5-16-24-36-30(40)37-31(41)38-42/h7-15,18-23,42H,1-6,16-17,24-25H2,(H3,36,37,38,40,41)
InChIKeyZVYNMJAKYPBWJM-UHFFFAOYSA-N
MW633.65 g/mol
LogP6.06
Rot. Bonds15

About [10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

[10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (PubChem CID 164601062) has the molecular formula C32H39F3N3O5P and a molecular weight of 633.65 g/mol. Its IUPAC name is [10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
PubChem CID164601062
Molecular FormulaC32H39F3N3O5P
Molecular Weight633.65 g/mol
Exact Mass633.26
IUPAC Name[10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
SMILESO=C(NO)NC(=O)NCCCCCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H39F3N3O5P/c33-32(34,35)29(39)43-44(26-18-10-7-11-19-26,27-20-12-8-13-21-27,28-22-14-9-15-23-28)25-17-6-4-2-1-3-5-16-24-36-30(40)37-31(41)38-42/h7-15,18-23,42H,1-6,16-17,24-25H2,(H3,36,37,38,40,41)
InChIKeyZVYNMJAKYPBWJM-UHFFFAOYSA-N
XLogP6.06
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.65
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]hexylcarbamic acid
CID 142458590
10-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]decylcarbamic acid
CID 142458592
8-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]octylcarbamic acid
CID 142458606
Triphenyl-[10-[(2,2,2-trifluoroacetyl)oxycarbamoylcarbamoylamino]decyl]phosphanium
CID 174155062
10-(Hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 174198235
10-(Hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium
CID 174198236

Frequently Asked Questions

What is the IUPAC name of [10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (CID 164601062) is [10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is O=C(NO)NC(=O)NCCCCCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The InChIKey is ZVYNMJAKYPBWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N3O5P/c33-32(34,35)29(39)43-44(26-18-10-7-11-19-26,27-20-12-8-13-21-27,28-22-14-9-15-23-28)25-17-6-4-2-1-3-5-16-24-36-30(40)37-31(41)38-42/h7-15,18-23,42H,1-6,16-17,24-25H2,(H3,36,37,38,40,41).
What are the key properties of [10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
[10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate has a molecular weight of 633.65 g/mol, XLogP of 6.06, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(hydroxycarbamoylcarbamoylamino)decyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 164601062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).