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160649-43-4 | Benzothiazolium, 2-[[3-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-2-cyclohexen-1-ylidene]methyl]-3-(3-sulfopropyl)-, inner salt
CAS No: 160649-43-4 Catalog No: AG001S3H MDL No:
Product Description
Catalog Number:
AG001S3H
Chemical Name:
Benzothiazolium, 2-[[3-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-2-cyclohexen-1-ylidene]methyl]-3-(3-sulfopropyl)-, inner salt
CAS Number:
160649-43-4
Molecular Formula:
C27H28N2O3S3
Molecular Weight:
524.7178
IUPAC Name:
3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C27H28N2O3S3/c1-2-28-22-11-3-5-13-24(22)33-26(28)18-20-9-7-10-21(17-20)19-27-29(15-8-16-35(30,31)32)23-12-4-6-14-25(23)34-27/h3-6,11-14,17-19H,2,7-10,15-16H2,1H3
InChI Key:
SKQCTIOOMRITHI-UHFFFAOYSA-N
SMILES:
CCn1c(=CC2=CC(=Cc3sc4c([n+]3CCCS(=O)(=O)[O-])cccc4)CCC2)sc2c1cccc2
Properties
Complexity:
942
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
524.126g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
524.712g/mol
Monoisotopic Mass:
524.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
5.9
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