methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate

C21H30N2O8S4-2 — CID 91272246

About methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate

methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate (PubChem CID 91272246) has the molecular formula C21H30N2O8S4-2 and a molecular weight of 566.75 g/mol. Its IUPAC name is methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate.

Molecular Properties

• Compound Name: methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate
• PubChem CID: 91272246
• Molecular Formula: C21H30N2O8S4-2
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.09
• IUPAC Name: methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate
• SMILES: COCC(=O)O.C[O-].OCCSSc1ccccn1.[CH2-]OCC(=O)OCCSSc1ccccn1
• InChI: InChI=1S/C10H12NO3S2.C7H9NOS2.C3H6O3.CH3O/c1-13-8-10(12)14-6-7-15-16-9-4-2-3-5-11-9;9-5-6-10-11-7-3-1-2-4-8-7;1-6-2-3(4)5;1-2/h2-5H,1,6-8H2;1-4,9H,5-6H2;2H2,1H3,(H,4,5);1H3/q-1;;;-1
• InChIKey: IFGJQAOEQJSNMO-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 151.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate?

The IUPAC name of methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate (CID 91272246) is methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate.

What is the SMILES notation for methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate?

The canonical SMILES for methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate is COCC(=O)O.C[O-].OCCSSc1ccccn1.[CH2-]OCC(=O)OCCSSc1ccccn1.

What is the InChIKey of methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate?

The InChIKey is IFGJQAOEQJSNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO3S2.C7H9NOS2.C3H6O3.CH3O/c1-13-8-10(12)14-6-7-15-16-9-4-2-3-5-11-9;9-5-6-10-11-7-3-1-2-4-8-7;1-6-2-3(4)5;1-2/h2-5H,1,6-8H2;1-4,9H,5-6H2;2H2,1H3,(H,4,5);1H3/q-1;;;-1.

What are the key properties of methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate?

methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate has a molecular weight of 566.75 g/mol, XLogP of 2.68, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methanolate;2-methoxyacetic acid;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl 2-methanidyloxyacetate is sourced from PubChem (CID 91272246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).