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Home > Indoles and Oxindole > 25052-61-3
25052-61-3 | Benzothiazolium, 3-ethyl-2-[2-[1-methyl-2-(3-pyridinyl)-1H-indol-3-yl]ethenyl]-6-nitro-, 4-methylbenzenesulfonate, 4-methylbenzenesulfonate (1:1:1)
CAS No: 25052-61-3 Catalog No: AG002QA1 MDL No:
Product Description
Catalog Number:
AG002QA1
Chemical Name:
Benzothiazolium, 3-ethyl-2-[2-[1-methyl-2-(3-pyridinyl)-1H-indol-3-yl]ethenyl]-6-nitro-, 4-methylbenzenesulfonate, 4-methylbenzenesulfonate (1:1:1)
CAS Number:
25052-61-3
Molecular Formula:
C39H36N4O8S3
Molecular Weight:
784.9201
IUPAC Name:
3-ethyl-2-[2-(1-methyl-2-pyridin-3-ylindol-3-yl)ethenyl]-6-nitro-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
InChI:
InChI=1S/2C25H21N4O2S.2C7H8O3S/c2*1-3-28-22-12-10-18(29(30)31)15-23(22)32-24(28)13-11-20-19-8-4-5-9-21(19)27(2)25(20)17-7-6-14-26-16-17;2*1-6-2-4-7(5-3-6)11(8,9)10/h2*4-16H,3H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q2*+1;;/p-2
InChI Key:
BLBAXHGAXCWIOE-UHFFFAOYSA-L
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1c(C=Cc2c3ccccc3n(c2c2cccnc2)C)sc2c1ccc(c2)[N+](=O)[O-]
Properties
Complexity:
893
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1224.3g/mol
Formal Charge:
0
Heavy Atom Count:
86
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1225.438g/mol
Monoisotopic Mass:
1224.3g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
323A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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