2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium

C9H23NO3PS+ — CID 10548

💊View drug profile → echothiophate
IUPAC2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium
SMILESCCOP(=O)(OCC)SCC[N+](C)(C)C
InChIInChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1
InChIKeyBJOLKYGKSZKIGU-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.61
Rot. Bonds8

About 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium

2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium (PubChem CID 10548) has the molecular formula C9H23NO3PS+ and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium
PubChem CID10548
Molecular FormulaC9H23NO3PS+
Molecular Weight256.33 g/mol
Exact Mass256.11
IUPAC Name2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium
SMILESCCOP(=O)(OCC)SCC[N+](C)(C)C
InChIInChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1
InChIKeyBJOLKYGKSZKIGU-UHFFFAOYSA-N
XLogP2.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphonothioic acid, methyl-, S-(2-(bis(1-methylethyl)amino)ethyl) O-ethyl ester
CID 39793
Echothiophate Iodide
CID 10547
Amiton
CID 6542
S-(2-(Dimethylamino)ethyl) O,O-diethyl phosphorothioate
CID 68053
S-(2-(Dimethylamino)ethyl) O-ethyl P-methylphosphonothioate
CID 102302
S-(2-(Diethylamino)ethyl) O-(2-methylpropyl) P-methylphosphonothioate
CID 178033
S-(2-(Diethylamino)ethyl) O-ethyl P-methylphosphonothioate
CID 30800
Phosphorothioic acid, S-(2-diethylaminoethyl) O,O-cyclic trimethylene ester
CID 3041824
2-(Butoxy(methyl)phosphoryl)sulfanyl-N,N-diethylethanamine
CID 559704
S-(2-(Diethylamino)ethyl) O-ethyl P-ethylphosphonothioate
CID 65568
Diisopropylphosphorylthiocholine iodide
CID 17526
Phosphonothioic acid, methyl-, S-(2-(dimethylamino)ethyl) O-(2-methylpropyl) ester
CID 3043820

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium?
The IUPAC name of 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium (CID 10548) is 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium.
What is the SMILES notation for 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium?
The canonical SMILES for 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium is CCOP(=O)(OCC)SCC[N+](C)(C)C.
What is the InChIKey of 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium?
The InChIKey is BJOLKYGKSZKIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1.
What are the key properties of 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium?
2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium has a molecular weight of 256.33 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium is sourced from PubChem (CID 10548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).