10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate

C32H39F3N3O5P — CID 174198235

IUPAC10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate
SMILESO=C(NO)NC(=O)NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H38N3O3P.C2HF3O2/c34-29(32-30(35)33-36)31-24-16-5-3-1-2-4-6-17-25-37(26-18-10-7-11-19-26,27-20-12-8-13-21-27)28-22-14-9-15-23-28;3-2(4,5)1(6)7/h7-15,18-23H,1-6,16-17,24-25H2,(H3-,31,32,33,34,35,36);(H,6,7)
InChIKeyULXVFJSZLOYMKK-UHFFFAOYSA-N
MW633.65 g/mol
LogP4.80
Rot. Bonds14

About 10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate

10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate (PubChem CID 174198235) has the molecular formula C32H39F3N3O5P and a molecular weight of 633.65 g/mol. Its IUPAC name is 10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate
PubChem CID174198235
Molecular FormulaC32H39F3N3O5P
Molecular Weight633.65 g/mol
Exact Mass633.26
IUPAC Name10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate
SMILESO=C(NO)NC(=O)NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H38N3O3P.C2HF3O2/c34-29(32-30(35)33-36)31-24-16-5-3-1-2-4-6-17-25-37(26-18-10-7-11-19-26,27-20-12-8-13-21-27)28-22-14-9-15-23-28;3-2(4,5)1(6)7/h7-15,18-23H,1-6,16-17,24-25H2,(H3-,31,32,33,34,35,36);(H,6,7)
InChIKeyULXVFJSZLOYMKK-UHFFFAOYSA-N
XLogP4.80
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.65
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of 10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The IUPAC name of 10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate (CID 174198235) is 10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The canonical SMILES for 10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate is O=C(NO)NC(=O)NCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The InChIKey is ULXVFJSZLOYMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N3O3P.C2HF3O2/c34-29(32-30(35)33-36)31-24-16-5-3-1-2-4-6-17-25-37(26-18-10-7-11-19-26,27-20-12-8-13-21-27)28-22-14-9-15-23-28;3-2(4,5)1(6)7/h7-15,18-23H,1-6,16-17,24-25H2,(H3-,31,32,33,34,35,36);(H,6,7).
What are the key properties of 10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate?
10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate has a molecular weight of 633.65 g/mol, XLogP of 4.80, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 174198235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).