3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate

C22H42N4O10S9 — CID 59488272

IUPAC3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
SMILESO=C(NCSCSCSC/N=C/OOCSCSCSCNC(=O)OCSCSCSC/N=C/OOCCCO)OCCCO
InChIInChI=1S/C22H42N4O10S9/c27-3-1-5-31-21(29)25-11-39-17-43-15-37-10-24-8-35-36-14-42-20-45-18-40-12-26-22(30)32-13-41-19-44-16-38-9-23-7-34-33-6-2-4-28/h7-8,27-28H,1-6,9-20H2,(H,25,29)(H,26,30)/b23-7+,24-8+
InChIKeyVARZSQIIGIZBMV-ZPNKGADNSA-N
MW811.20 g/mol
LogP5.25
Rot. Bonds34

About 3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate

3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate (PubChem CID 59488272) has the molecular formula C22H42N4O10S9 and a molecular weight of 811.20 g/mol. Its IUPAC name is 3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate.

Molecular Properties

Compound Name3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
PubChem CID59488272
Molecular FormulaC22H42N4O10S9
Molecular Weight811.20 g/mol
Exact Mass810.04
IUPAC Name3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
SMILESO=C(NCSCSCSC/N=C/OOCSCSCSCNC(=O)OCSCSCSC/N=C/OOCCCO)OCCCO
InChIInChI=1S/C22H42N4O10S9/c27-3-1-5-31-21(29)25-11-39-17-43-15-37-10-24-8-35-36-14-42-20-45-18-40-12-26-22(30)32-13-41-19-44-16-38-9-23-7-34-33-6-2-4-28/h7-8,27-28H,1-6,9-20H2,(H,25,29)(H,26,30)/b23-7+,24-8+
InChIKeyVARZSQIIGIZBMV-ZPNKGADNSA-N
XLogP5.25
TPSA178.76 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.20
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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 3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate with MolForge

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Related Compounds

2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 58670515
hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 58671074
2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
CID 58671389
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
2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate
CID 58671383
[(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate
CID 91037659

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate?
The IUPAC name of 3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate (CID 59488272) is 3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate.
What is the SMILES notation for 3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate?
The canonical SMILES for 3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate is O=C(NCSCSCSC/N=C/OOCSCSCSCNC(=O)OCSCSCSC/N=C/OOCCCO)OCCCO.
What is the InChIKey of 3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate?
The InChIKey is VARZSQIIGIZBMV-ZPNKGADNSA-N. The full InChI is InChI=1S/C22H42N4O10S9/c27-3-1-5-31-21(29)25-11-39-17-43-15-37-10-24-8-35-36-14-42-20-45-18-40-12-26-22(30)32-13-41-19-44-16-38-9-23-7-34-33-6-2-4-28/h7-8,27-28H,1-6,9-20H2,(H,25,29)(H,26,30)/b23-7+,24-8+.
What are the key properties of 3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate?
3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate has a molecular weight of 811.20 g/mol, XLogP of 5.25, 34 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate is sourced from PubChem (CID 59488272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).