2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine

C31H59NO2P2S — CID 118585052

IUPAC2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCN(CCP(=O)(C1CCCCC1)C1CCCCC1)CCP(=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C31H59NO2P2S/c1-37-27-24-32(22-25-35(33,28-14-6-2-7-15-28)29-16-8-3-9-17-29)23-26-36(34,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h28-31H,2-27H2,1H3
InChIKeyPATOCIOVEVXNRM-UHFFFAOYSA-N
MW571.83 g/mol
LogP9.71
Rot. Bonds13

About 2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine

2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine (PubChem CID 118585052) has the molecular formula C31H59NO2P2S and a molecular weight of 571.83 g/mol. Its IUPAC name is 2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine
PubChem CID118585052
Molecular FormulaC31H59NO2P2S
Molecular Weight571.83 g/mol
Exact Mass571.37
IUPAC Name2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCN(CCP(=O)(C1CCCCC1)C1CCCCC1)CCP(=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C31H59NO2P2S/c1-37-27-24-32(22-25-35(33,28-14-6-2-7-15-28)29-16-8-3-9-17-29)23-26-36(34,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h28-31H,2-27H2,1H3
InChIKeyPATOCIOVEVXNRM-UHFFFAOYSA-N
XLogP9.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.83
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine?
The IUPAC name of 2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine (CID 118585052) is 2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine.
What is the SMILES notation for 2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine?
The canonical SMILES for 2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine is CSCCN(CCP(=O)(C1CCCCC1)C1CCCCC1)CCP(=O)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine?
The InChIKey is PATOCIOVEVXNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59NO2P2S/c1-37-27-24-32(22-25-35(33,28-14-6-2-7-15-28)29-16-8-3-9-17-29)23-26-36(34,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h28-31H,2-27H2,1H3.
What are the key properties of 2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine?
2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine has a molecular weight of 571.83 g/mol, XLogP of 9.71, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dicyclohexylphosphoryl-N-(2-dicyclohexylphosphorylethyl)-N-(2-methylsulfanylethyl)ethanamine is sourced from PubChem (CID 118585052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).