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114720-33-1 | Benzothiazolium, 2-[4-[4-(dimethylamino)phenyl]-1,3-butadien-1-yl]-3-ethyl-, 4-methylbenzenesulfonate (1:1)
CAS No: 114720-33-1 Catalog No: AG000F3E MDL No:
Product Description
Catalog Number:
AG000F3E
Chemical Name:
Benzothiazolium, 2-[4-[4-(dimethylamino)phenyl]-1,3-butadien-1-yl]-3-ethyl-, 4-methylbenzenesulfonate (1:1)
CAS Number:
114720-33-1
Molecular Formula:
C28H30N2O3S2
Molecular Weight:
506.6794
IUPAC Name:
4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-methylbenzenesulfonate
InChI:
InChI=1S/C21H23N2S.C7H8O3S/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-16H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
GJJVQOSJWDZAQM-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1c(C=CC=Cc2ccc(cc2)N(C)C)sc2c1cccc2
Properties
Complexity:
630
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
506.17g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
506.679g/mol
Monoisotopic Mass:
506.17g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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