2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate

C17H32N4O10S6 — CID 58670515

IUPAC2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
SMILESO=C(NCSCSC/N=C/OOCSCSCOC(=O)NCSCSC/N=C/OOCCO)OCCO
InChIInChI=1S/C17H32N4O10S6/c22-1-3-26-16(24)20-9-34-13-33-8-19-6-30-31-12-37-15-36-11-27-17(25)21-10-35-14-32-7-18-5-29-28-4-2-23/h5-6,22-23H,1-4,7-15H2,(H,20,24)(H,21,25)/b18-5+,19-6+
InChIKeyUXFWYEGISSUXNI-CKVFWYFXSA-N
MW644.86 g/mol
LogP2.39
Rot. Bonds26

About 2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate

2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate (PubChem CID 58670515) has the molecular formula C17H32N4O10S6 and a molecular weight of 644.86 g/mol. Its IUPAC name is 2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate.

Molecular Properties

Compound Name2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
PubChem CID58670515
Molecular FormulaC17H32N4O10S6
Molecular Weight644.86 g/mol
Exact Mass644.04
IUPAC Name2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
SMILESO=C(NCSCSC/N=C/OOCSCSCOC(=O)NCSCSC/N=C/OOCCO)OCCO
InChIInChI=1S/C17H32N4O10S6/c22-1-3-26-16(24)20-9-34-13-33-8-19-6-30-31-12-37-15-36-11-27-17(25)21-10-35-14-32-7-18-5-29-28-4-2-23/h5-6,22-23H,1-4,7-15H2,(H,20,24)(H,21,25)/b18-5+,19-6+
InChIKeyUXFWYEGISSUXNI-CKVFWYFXSA-N
XLogP2.39
TPSA178.76 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 52.39
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'}

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Related Compounds

3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
CID 59488272
2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
CID 58671389
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-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
CID 58671334
2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 58670720
hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
CID 59488131
hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate
CID 58671157
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-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate?
The IUPAC name of 2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate (CID 58670515) is 2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate.
What is the SMILES notation for 2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate?
The canonical SMILES for 2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate is O=C(NCSCSC/N=C/OOCSCSCOC(=O)NCSCSC/N=C/OOCCO)OCCO.
What is the InChIKey of 2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate?
The InChIKey is UXFWYEGISSUXNI-CKVFWYFXSA-N. The full InChI is InChI=1S/C17H32N4O10S6/c22-1-3-26-16(24)20-9-34-13-33-8-19-6-30-31-12-37-15-36-11-27-17(25)21-10-35-14-32-7-18-5-29-28-4-2-23/h5-6,22-23H,1-4,7-15H2,(H,20,24)(H,21,25)/b18-5+,19-6+.
What are the key properties of 2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate?
2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate has a molecular weight of 644.86 g/mol, XLogP of 2.39, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate is sourced from PubChem (CID 58670515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).