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

C21H41N3O5S9 — CID 59488254

IUPAC2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
SMILESCC/N=C/S(=O)CCSCSCSCCSC(=O)NCCSCSCSCC/N=C/OOCCSCCO
InChIInChI=1S/C21H41N3O5S9/c1-2-22-16-38(27)14-13-34-20-36-19-33-11-12-37-21(26)24-4-8-32-18-35-17-31-7-3-23-15-29-28-6-10-30-9-5-25/h15-16,25H,2-14,17-20H2,1H3,(H,24,26)/b22-16+,23-15+
InChIKeyLCSYLDFNTZGKRA-GJLBFZBFSA-N
MW704.18 g/mol
LogP5.16
Rot. Bonds29

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

2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate (PubChem CID 59488254) has the molecular formula C21H41N3O5S9 and a molecular weight of 704.18 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
PubChem CID59488254
Molecular FormulaC21H41N3O5S9
Molecular Weight704.18 g/mol
Exact Mass703.05
IUPAC Name2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
SMILESCC/N=C/S(=O)CCSCSCSCCSC(=O)NCCSCSCSCC/N=C/OOCCSCCO
InChIInChI=1S/C21H41N3O5S9/c1-2-22-16-38(27)14-13-34-20-36-19-33-11-12-37-21(26)24-4-8-32-18-35-17-31-7-3-23-15-29-28-6-10-30-9-5-25/h15-16,25H,2-14,17-20H2,1H3,(H,24,26)/b22-16+,23-15+
InChIKeyLCSYLDFNTZGKRA-GJLBFZBFSA-N
XLogP5.16
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.18
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate (CID 59488254) is 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate is CC/N=C/S(=O)CCSCSCSCCSC(=O)NCCSCSCSCC/N=C/OOCCSCCO.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate?
The InChIKey is LCSYLDFNTZGKRA-GJLBFZBFSA-N. The full InChI is InChI=1S/C21H41N3O5S9/c1-2-22-16-38(27)14-13-34-20-36-19-33-11-12-37-21(26)24-4-8-32-18-35-17-31-7-3-23-15-29-28-6-10-30-9-5-25/h15-16,25H,2-14,17-20H2,1H3,(H,24,26)/b22-16+,23-15+.
What are the key properties of 2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate?
2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate has a molecular weight of 704.18 g/mol, XLogP of 5.16, 29 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-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate is sourced from PubChem (CID 59488254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).