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

C20H39N3O5S9 — CID 58671210

IUPAC2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
SMILESC/N=C/S(=O)CCSCSCSCCSC(=O)NCCSCSCSCC/N=C/OOCCSCCO
InChIInChI=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+
InChIKeyBHLPOFGVQPBXOP-ALCUREISSA-N
MW690.15 g/mol
LogP4.77
Rot. Bonds28

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 Name2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
PubChem CID58671210
Molecular FormulaC20H39N3O5S9
Molecular Weight690.15 g/mol
Exact Mass689.04
IUPAC Name2-(2-hydroxyethylsulfanyl)ethoxy N-[2-[2-[2-[2-(methyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
SMILESC/N=C/S(=O)CCSCSCSCCSC(=O)NCCSCSCSCC/N=C/OOCCSCCO
InChIInChI=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+
InChIKeyBHLPOFGVQPBXOP-ALCUREISSA-N
XLogP4.77
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.15
LogP ≤ 54.77
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-(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).