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18244-79-6 | Naphtho[1,2-d]thiazolium, 1-methyl-2-[2-(2-methyl-1H-indol-3-yl)-3-(1-methylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-1-propen-1-yl]-, 4-methylbenzenesulfonate (1:1)
CAS No: 18244-79-6 Catalog No: AG0023WJ MDL No:
Product Description
Catalog Number:
AG0023WJ
Chemical Name:
Naphtho[1,2-d]thiazolium, 1-methyl-2-[2-(2-methyl-1H-indol-3-yl)-3-(1-methylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-1-propen-1-yl]-, 4-methylbenzenesulfonate (1:1)
CAS Number:
18244-79-6
Molecular Formula:
C43H35N3O3S3
Molecular Weight:
737.9513
IUPAC Name:
4-methylbenzenesulfonate;1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-(2-methyl-1H-indol-3-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
InChI:
InChI=1S/C36H27N3S2.C7H8O3S/c1-22-34(28-14-8-9-15-29(28)37-22)25(20-32-38(2)35-26-12-6-4-10-23(26)16-18-30(35)40-32)21-33-39(3)36-27-13-7-5-11-24(27)17-19-31(36)41-33;1-6-2-4-7(5-3-6)11(8,9)10/h4-21H,1-3H3;2-5H,1H3,(H,8,9,10)
InChI Key:
RNUJZWSIHJMVNV-UHFFFAOYSA-N
SMILES:
Cc1[nH]c2c(c1C(=Cc1sc3c([n+]1C)c1ccccc1cc3)C=c1sc3c(n1C)c1ccccc1cc3)cccc2.Cc1ccc(cc1)S(=O)(=O)[O-]
EC Number:
242-119-2
Properties
Complexity:
1160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
737.184g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
737.951g/mol
Monoisotopic Mass:
737.184g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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