2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate

C20H38N4O10S6 — CID 58671389

IUPAC2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
SMILESO=C(NCSCCSC/N=C/OOCSCCSCOC(=O)NCSCCSC/N=C/OOCCO)OCCO
InChIInChI=1S/C20H38N4O10S6/c25-1-3-29-19(27)23-15-37-7-5-36-14-22-12-33-34-18-40-10-9-39-17-30-20(28)24-16-38-8-6-35-13-21-11-32-31-4-2-26/h11-12,25-26H,1-10,13-18H2,(H,23,27)(H,24,28)/b21-11+,22-12+
InChIKeyWJZOGQTVPQFIGI-XHQRYOPUSA-N
MW686.94 g/mol
LogP2.52
Rot. Bonds29

About 2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate

2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate (PubChem CID 58671389) has the molecular formula C20H38N4O10S6 and a molecular weight of 686.94 g/mol. Its IUPAC name is 2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate.

Molecular Properties

Compound Name2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
PubChem CID58671389
Molecular FormulaC20H38N4O10S6
Molecular Weight686.94 g/mol
Exact Mass686.09
IUPAC Name2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
SMILESO=C(NCSCCSC/N=C/OOCSCCSCOC(=O)NCSCCSC/N=C/OOCCO)OCCO
InChIInChI=1S/C20H38N4O10S6/c25-1-3-29-19(27)23-15-37-7-5-36-14-22-12-33-34-18-40-10-9-39-17-30-20(28)24-16-38-8-6-35-13-21-11-32-31-4-2-26/h11-12,25-26H,1-10,13-18H2,(H,23,27)(H,24,28)/b21-11+,22-12+
InChIKeyWJZOGQTVPQFIGI-XHQRYOPUSA-N
XLogP2.52
TPSA178.76 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.94
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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'}

Analyze 2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate with MolForge

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Related Compounds

2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
CID 58671334
2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 58670515
3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
CID 59488272
hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 58671074
2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 59488424
2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 58670720
hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate
CID 58671157
hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
CID 59488131
2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxymethylideneamino)ethylsulfanyl]ethylcarbamoyloxy]ethylsulfanyl]ethoxy N-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)ethylsulfanyl]ethyl]methanimidate
CID 58670562
2-hydroxyethyl N-(methylsulfanylmethylsulfanylmethylsulfanylmethyl)carbamate
CID 58670771
hydroxymethylsulfanylmethoxy (1Z)-N-[[[(Z)-methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
CID 58671266
2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate
CID 58671383

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate?
The IUPAC name of 2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate (CID 58671389) is 2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate.
What is the SMILES notation for 2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate?
The canonical SMILES for 2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate is O=C(NCSCCSC/N=C/OOCSCCSCOC(=O)NCSCCSC/N=C/OOCCO)OCCO.
What is the InChIKey of 2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate?
The InChIKey is WJZOGQTVPQFIGI-XHQRYOPUSA-N. The full InChI is InChI=1S/C20H38N4O10S6/c25-1-3-29-19(27)23-15-37-7-5-36-14-22-12-33-34-18-40-10-9-39-17-30-20(28)24-16-38-8-6-35-13-21-11-32-31-4-2-26/h11-12,25-26H,1-10,13-18H2,(H,23,27)(H,24,28)/b21-11+,22-12+.
What are the key properties of 2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate?
2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate has a molecular weight of 686.94 g/mol, XLogP of 2.52, 29 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate is sourced from PubChem (CID 58671389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).