N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide

C21H30NO3PS — CID 158556925

IUPACN,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide
SMILESCCN(CC)CC.O=P1(O)O[C@@H](c2ccccc2)C[C@@H](c2ccccc2)S1
InChIInChI=1S/C15H15O3PS.C6H15N/c16-19(17)18-14(12-7-3-1-4-8-12)11-15(20-19)13-9-5-2-6-10-13;1-4-7(5-2)6-3/h1-10,14-15H,11H2,(H,16,17);4-6H2,1-3H3/t14-,15+;/m1./s1
InChIKeyHQKHTMIIRHUOIT-LIOBNPLQSA-N
MW407.52 g/mol
LogP6.07
Rot. Bonds5

About N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide

N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide (PubChem CID 158556925) has the molecular formula C21H30NO3PS and a molecular weight of 407.52 g/mol. Its IUPAC name is N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide.

Molecular Properties

Compound NameN,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide
PubChem CID158556925
Molecular FormulaC21H30NO3PS
Molecular Weight407.52 g/mol
Exact Mass407.17
IUPAC NameN,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide
SMILESCCN(CC)CC.O=P1(O)O[C@@H](c2ccccc2)C[C@@H](c2ccccc2)S1
InChIInChI=1S/C15H15O3PS.C6H15N/c16-19(17)18-14(12-7-3-1-4-8-12)11-15(20-19)13-9-5-2-6-10-13;1-4-7(5-2)6-3/h1-10,14-15H,11H2,(H,16,17);4-6H2,1-3H3/t14-,15+;/m1./s1
InChIKeyHQKHTMIIRHUOIT-LIOBNPLQSA-N
XLogP6.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 56.07
H-Bond Donors ≤ 51
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 N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The IUPAC name of N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide (CID 158556925) is N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide.
What is the SMILES notation for N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The canonical SMILES for N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide is CCN(CC)CC.O=P1(O)O[C@@H](c2ccccc2)C[C@@H](c2ccccc2)S1.
What is the InChIKey of N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
The InChIKey is HQKHTMIIRHUOIT-LIOBNPLQSA-N. The full InChI is InChI=1S/C15H15O3PS.C6H15N/c16-19(17)18-14(12-7-3-1-4-8-12)11-15(20-19)13-9-5-2-6-10-13;1-4-7(5-2)6-3/h1-10,14-15H,11H2,(H,16,17);4-6H2,1-3H3/t14-,15+;/m1./s1.
What are the key properties of N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide?
N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide has a molecular weight of 407.52 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(4S,6R)-2-hydroxy-4,6-diphenyl-1,3,2λ5-oxathiaphosphinane 2-oxide is sourced from PubChem (CID 158556925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).