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54444-09-6 | 3(2H)-BENZOTHIAZOLEPROPANESULFONIC ACID, 2-[4-(1,3-DIBUTYLTETRAHYDRO-4,6-DIOXO-2-THIOXO-5(2H)-PYRIMIDINYLIDENE)-2-BUTENYLIDENE]-, SODIUM SALT (1
CAS No: 54444-09-6 Catalog No: AG00DWJO MDL No:
Product Description
Catalog Number:
AG00DWJO
Chemical Name:
3(2H)-BENZOTHIAZOLEPROPANESULFONIC ACID, 2-[4-(1,3-DIBUTYLTETRAHYDRO-4,6-DIOXO-2-THIOXO-5(2H)-PYRIMIDINYLIDENE)-2-BUTENYLIDENE]-, SODIUM SALT (1
CAS Number:
54444-09-6
IUPAC Name:
sodium;3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C26H33N3O5S3.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)35)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)36-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1/b10-7+,23-15-;
InChI Key:
BGGGVFMWSAISNR-LTHRDKTGSA-M
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
585.14g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
585.728g/mol
Monoisotopic Mass:
585.14g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
167A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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