2-{[4-(Dimethylamino)phenyl]diazenyl}-6-methoxy-3-methyl-1,3-benzothiazol-3-ium methyl sulfate
PubChem CID
161106
Structure
Molecular Formula
Synonyms
- 15000-59-6
- Basic Blue 54
- 2-{[4-(dimethylamino)phenyl]diazenyl}-6-methoxy-3-methyl-1,3-benzothiazol-3-ium methyl sulfate
- EINECS 239-094-5
- 4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methyl sulfate
Molecular Weight
438.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Component Compounds
Dates
- Create:2005-08-08
- Modify:2025-01-04
Chemical Structure Depiction
3D Conformer of Parent
4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methyl sulfate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C17H19N4OS.CH4O4S/c1-20(2)13-7-5-12(6-8-13)18-19-17-21(3)15-10-9-14(22-4)11-16(15)23-17;1-5-6(2,3)4/h5-11H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
AQSURVRJJSLSOC-UHFFFAOYSA-M
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)C.COS(=O)(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C18H22N4O5S2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
38901-83-6 (Parent)
113255-17-7, 118548-04-2, 12221-29-3, 220751-07-5, 68893-85-6
- 15000-59-6
- Basic Blue 54
- 2-{[4-(dimethylamino)phenyl]diazenyl}-6-methoxy-3-methyl-1,3-benzothiazol-3-ium methyl sulfate
- EINECS 239-094-5
- 4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methyl sulfate
- Benzothiazolium, 2-((4-(dimethylamino)phenyl)azo)-6-methoxy-3-methyl-, methyl sulfate
- Benzothiazolium, 2-[[4-(dimethylamino)phenyl]azo]-6-methoxy-3-methyl-, methyl sulfate
- 2-((4-(Dimethylamino)phenyl)azo)-6-methoxy-3-methylbenzothiazoliummethyl sulphate
- C.I. Basic Blus 54
- SCHEMBL8388977
- DTXSID30879827
- AKOS015917858
- Benzothiazolium, 2-(2-(4-(dimethylamino)phenyl)diazenyl)-6-methoxy-3-methyl-, methyl sulfate (1:1)
- NS00085872
- 2-[[4-(Dimethylamino)phenyl]azo]-6-methoxy-3-methylbenzothiazol-3-ium methylsulfate
- Benzothiazolium, 2-[2-[4-(dimethylamino)phenyl]diazenyl]-6-methoxy-3-methyl-, methyl sulfate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
438.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
438.10316216 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
438.10316216 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
144 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
502
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=AQSURVRJJSLSOC-UHFFFAOYSA-M
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxC.I. Basic Blus 54https://comptox.epa.gov/dashboard/DTXSID30879827CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- SpectraBaseBenzothiazolium, 2-[[4-(dimethylamino)phenyl]azo]-6-methoxy-3-methyl-, methyl sulfatehttps://spectrabase.com/spectrum/LhkzXsS537DBenzothiazolium, 2-[[4-(dimethylamino)phenyl]azo]-6-methoxy-3-methyl-, methyl sulfatehttps://spectrabase.com/spectrum/686dSxx3VWt
- WikidataBasic Blue 54https://www.wikidata.org/wiki/Q81981416
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- EPA Chemicals under the TSCAEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389271562https://pubchem.ncbi.nlm.nih.gov/substance/389271562
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