2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine

C24H36NPS — CID 118256047

IUPAC2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine
SMILESCCCCCCCCSCCNCCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H36NPS/c1-2-3-4-5-6-13-21-27-22-19-25-18-20-26(23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,25H,2-6,13,18-22H2,1H3
InChIKeyLGBPPECWMRMTLM-UHFFFAOYSA-N
MW401.60 g/mol
LogP5.80
Rot. Bonds15

About 2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine

2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine (PubChem CID 118256047) has the molecular formula C24H36NPS and a molecular weight of 401.60 g/mol. Its IUPAC name is 2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine
PubChem CID118256047
Molecular FormulaC24H36NPS
Molecular Weight401.60 g/mol
Exact Mass401.23
IUPAC Name2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine
SMILESCCCCCCCCSCCNCCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H36NPS/c1-2-3-4-5-6-13-21-27-22-19-25-18-20-26(23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,25H,2-6,13,18-22H2,1H3
InChIKeyLGBPPECWMRMTLM-UHFFFAOYSA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine?
The IUPAC name of 2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine (CID 118256047) is 2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine.
What is the SMILES notation for 2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine?
The canonical SMILES for 2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine is CCCCCCCCSCCNCCP(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine?
The InChIKey is LGBPPECWMRMTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36NPS/c1-2-3-4-5-6-13-21-27-22-19-25-18-20-26(23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,25H,2-6,13,18-22H2,1H3.
What are the key properties of 2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine?
2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine has a molecular weight of 401.60 g/mol, XLogP of 5.80, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphanyl-N-(2-octylsulfanylethyl)ethanamine is sourced from PubChem (CID 118256047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).