Echothiophate

C₉H₂₃NO₃PS+ — CID 10548

About Echothiophate

Echothiophate (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 Name: Echothiophate
• PubChem CID: 10548
• Molecular Formula: C₉H₂₃NO₃PS+
• Molecular Weight: 256.33 g/mol
• Exact Mass: 256.11
• IUPAC Name: 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium
• SMILES: CCOP(=O)(OCC)SCC[N+](C)(C)C
• InChI: InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1
• InChIKey: BJOLKYGKSZKIGU-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	256.33
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Echothiophate?

The IUPAC name of Echothiophate (CID 10548) is 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium.

What is the SMILES notation for Echothiophate?

The canonical SMILES for Echothiophate is CCOP(=O)(OCC)SCC[N+](C)(C)C.

What is the InChIKey of Echothiophate?

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 Echothiophate?

Echothiophate 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 Echothiophate is sourced from PubChem (CID 10548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10548 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 982 — approved-drug record (CC BY-SA 4.0)

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