2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate

C24H46N4O10S8 — CID 58671334

About 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate

2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate (PubChem CID 58671334) has the molecular formula C24H46N4O10S8 and a molecular weight of 807.19 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate.

Molecular Properties

• Compound Name: 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
• PubChem CID: 58671334
• Molecular Formula: C24H46N4O10S8
• Molecular Weight: 807.19 g/mol
• Exact Mass: 806.10
• IUPAC Name: 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
• SMILES: O=C(NCSCCSC/N=C/OOCSCCSCOC(=O)NCSCCSC/N=C/OOCCSCCO)OCCSCCO
• InChI: InChI=1S/C24H46N4O10S8/c29-1-5-39-7-3-33-23(31)27-19-43-11-9-42-18-26-16-37-38-22-46-14-13-45-21-34-24(32)28-20-44-12-10-41-17-25-15-36-35-4-8-40-6-2-30/h15-16,29-30H,1-14,17-22H2,(H,27,31)(H,28,32)/b25-15+,26-16+
• InChIKey: GOCFIYUMXJVTFD-RYQLWAFASA-N
• XLogP: 3.99
• TPSA: 178.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.19
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate?

The IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate (CID 58671334) is 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate.

What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate?

The canonical SMILES for 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate is O=C(NCSCCSC/N=C/OOCSCCSCOC(=O)NCSCCSC/N=C/OOCCSCCO)OCCSCCO.

What is the InChIKey of 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate?

The InChIKey is GOCFIYUMXJVTFD-RYQLWAFASA-N. The full InChI is InChI=1S/C24H46N4O10S8/c29-1-5-39-7-3-33-23(31)27-19-43-11-9-42-18-26-16-37-38-22-46-14-13-45-21-34-24(32)28-20-44-12-10-41-17-25-15-36-35-4-8-40-6-2-30/h15-16,29-30H,1-14,17-22H2,(H,27,31)(H,28,32)/b25-15+,26-16+.

What are the key properties of 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate?

2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate has a molecular weight of 807.19 g/mol, XLogP of 3.99, 35 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate is sourced from PubChem (CID 58671334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).