2-(2-(2,3-Dihydro-5-methyl-3-oxo-2-phenyl-1-(4-sulphonatobutyl)-1H-pyrazol-4-yl)-3-(6-methoxy-3-methyl-3H-benzothiazol-2-ylidene)prop-1-enyl)-6-methoxy-3-methylbenzothiazolium
Basic information
- CAS
2321-65-5- Standard SMILES
COc1ccc2c(c1)SC(=CC(=Cc1sc3cc(OC)ccc3[n+]1C)c1c(C)n(CCCCS(=O)(=O)[O-])n(-c3ccccc3)c1=O)N2C- InChIKey
WVXXUIKUBNLFPA-UHFFFAOYSA-N- Molecular formula
- C35H36N4O6S3
- Average molar mass
- 704.9 g/mol
- Monoisotopic mass
- 704.1796984
Names & identifiers
- Preferred name
- 2-(2-(2,3-Dihydro-5-methyl-3-oxo-2-phenyl-1-(4-sulphonatobutyl)-1H-pyrazol-4-yl)-3-(6-methoxy-3-methyl-3H-benzothiazol-2-ylidene)prop-1-enyl)-6-methoxy-3-methylbenzothiazolium
- IUPAC
- 4-[4-[1-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-en-2-yl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]butane-1-sulfonate
Names & synonyms
2321-65-52-(2-(2,3-Dihydro-5-methyl-3-oxo-2-phenyl-1-(4-sulphonatobutyl)-1H-pyrazol-4-yl)-3-(6-methoxy-3-methyl-3H-benzothiazol-2-ylidene)prop-1-enyl)-6-methoxy-3-methylbenzothiazolium2-[2-[2,3-dihydro-5-methyl-3-oxo-2-phenyl-1-(4-sulphonatobutyl)-1H-pyrazol-4-yl]-3-(6-methoxy-3-methyl-3H-benzothiazol-2-ylidene)prop-1-enyl]-6-methoxy-3-methylbenzothiazoliumEINECS 219-032-3DTXSID90177790WVXXUIKUBNLFPA-UHFFFAOYSA-NNS000487494-{4-[1-(6-Methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(6-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-2-yl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-1-yl}butane-1-sulfonate
Database identifiers
- CAS
2321-65-5- PubChem CID
- 102240
- DTXSID
DTXSID90177790- EC Number
- 219-032-3
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,310
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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