6-Hydroxyemedastine
PubChem CID
14356145
Structure
Molecular Formula
Synonyms
- 6-Hydroxyemedastine
- CHEBI:193880
- 3-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-5-ol
Molecular Weight
318.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-02-09
- Modify:2025-01-11
Description
6-Hydroxyemedastine is a member of benzimidazoles.
Chemical Structure Depiction
3-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-5-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C17H26N4O2/c1-3-23-12-11-21-16-13-14(22)5-6-15(16)18-17(21)20-8-4-7-19(2)9-10-20/h5-6,13,22H,3-4,7-12H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
YDYQGSLFCJVMNN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CCOCCN1C2=C(C=CC(=C2)O)N=C1N3CCCN(CC3)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H26N4O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
318.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
318.20557608 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
318.20557608 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
53.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
371
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Kidney
- Liver
Cytoplasm
- ChEBI6-Hydroxyemedastinehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:193880
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing6-Hydroxyemedastinehttp://www.hmdb.ca/metabolites/HMDB0060785
- Japan Chemical Substance Dictionary (Nikkaji)
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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