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84434-30-0 | 3-Ethyl-2-((3-methyl-3H-benzothiazol-2-ylidene)methyl)naphtho(2,1-d)thiazolium toluene-p-sulphonate
CAS No: 84434-30-0 Catalog No: AG0055O6 MDL No:
Product Description
Catalog Number:
AG0055O6
Chemical Name:
3-Ethyl-2-((3-methyl-3H-benzothiazol-2-ylidene)methyl)naphtho(2,1-d)thiazolium toluene-p-sulphonate
CAS Number:
84434-30-0
Molecular Formula:
C29H26N2O3S3
Molecular Weight:
546.7233
IUPAC Name:
(2Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]benzo[g][1,3]benzothiazole;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C22H19N2S2.C7H8O3S/c1-3-24-18-13-12-15-8-4-5-9-16(15)22(18)26-21(24)14-20-23(2)17-10-6-7-11-19(17)25-20;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;
InChI Key:
NJFAXGXALHPHCH-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1c(sc2c1ccc1c2cccc1)C=c1sc2c(n1C)cccc2
EC Number:
282-828-4
Properties
Complexity:
757
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
547.118g/mol
Formal Charge:
1
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
547.726g/mol
Monoisotopic Mass:
547.118g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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