2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate

C20H39N3O5S9 — CID 58671210

About 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate

2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate (PubChem CID 58671210) has the molecular formula C20H39N3O5S9 and a molecular weight of 690.15 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate.

Molecular Properties

• Compound Name: 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
• PubChem CID: 58671210
• Molecular Formula: C20H39N3O5S9
• Molecular Weight: 690.15 g/mol
• Exact Mass: 689.04
• IUPAC Name: 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
• SMILES: C/N=C/S(=O)CCSCSCSCCSC(=O)NCCSCSCSCC/N=C/OOCCSCCO
• InChI: InChI=1S/C20H39N3O5S9/c1-21-15-37(26)13-12-33-19-35-18-32-10-11-36-20(25)23-3-7-31-17-34-16-30-6-2-22-14-28-27-5-9-29-8-4-24/h14-15,24H,2-13,16-19H2,1H3,(H,23,25)/b21-15+,22-14+
• InChIKey: BHLPOFGVQPBXOP-ALCUREISSA-N
• XLogP: 4.77
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.15
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate?

The IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate (CID 58671210) is 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate.

What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate?

The canonical SMILES for 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate is C/N=C/S(=O)CCSCSCSCCSC(=O)NCCSCSCSCC/N=C/OOCCSCCO.

What is the InChIKey of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate?

The InChIKey is BHLPOFGVQPBXOP-ALCUREISSA-N. The full InChI is InChI=1S/C20H39N3O5S9/c1-21-15-37(26)13-12-33-19-35-18-32-10-11-36-20(25)23-3-7-31-17-34-16-30-6-2-22-14-28-27-5-9-29-8-4-24/h14-15,24H,2-13,16-19H2,1H3,(H,23,25)/b21-15+,22-14+.

What are the key properties of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate?

2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate has a molecular weight of 690.15 g/mol, XLogP of 4.77, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate is sourced from PubChem (CID 58671210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).