3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium

C10H25NO3PS+ — CID 10340737

IUPAC3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium
SMILESCCOP(=O)(OCC)SCCC[N+](C)(C)C
InChIInChI=1S/C10H25NO3PS/c1-6-13-15(12,14-7-2)16-10-8-9-11(3,4)5/h6-10H2,1-5H3/q+1
InChIKeyBNWUYIQESSXDET-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.00
Rot. Bonds9

About 3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium

3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium (PubChem CID 10340737) has the molecular formula C10H25NO3PS+ and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium.

Molecular Properties

Compound Name3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium
PubChem CID10340737
Molecular FormulaC10H25NO3PS+
Molecular Weight270.35 g/mol
Exact Mass270.13
IUPAC Name3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium
SMILESCCOP(=O)(OCC)SCCC[N+](C)(C)C
InChIInChI=1S/C10H25NO3PS/c1-6-13-15(12,14-7-2)16-10-8-9-11(3,4)5/h6-10H2,1-5H3/q+1
InChIKeyBNWUYIQESSXDET-UHFFFAOYSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium?
The IUPAC name of 3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium (CID 10340737) is 3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium.
What is the SMILES notation for 3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium?
The canonical SMILES for 3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium is CCOP(=O)(OCC)SCCC[N+](C)(C)C.
What is the InChIKey of 3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium?
The InChIKey is BNWUYIQESSXDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25NO3PS/c1-6-13-15(12,14-7-2)16-10-8-9-11(3,4)5/h6-10H2,1-5H3/q+1.
What are the key properties of 3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium?
3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium has a molecular weight of 270.35 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium is sourced from PubChem (CID 10340737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).