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183365-76-6 | [1]Benzothieno[2,3-d]thiazolium, 3-(3-sulfopropyl)-2-[[3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-, inner salt, sodium salt (1:1)
CAS No: 183365-76-6 Catalog No: AG0027IJ MDL No:
Product Description
Catalog Number:
AG0027IJ
Chemical Name:
[1]Benzothieno[2,3-d]thiazolium, 3-(3-sulfopropyl)-2-[[3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-, inner salt, sodium salt (1:1)
CAS Number:
183365-76-6
Molecular Formula:
C23H21N2NaO6S5
Molecular Weight:
604.7374
IUPAC Name:
sodium;3-[2-[[3-(3-sulfonatopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C23H22N2O6S5.Na/c26-35(27,28)13-5-11-24-17-8-2-4-10-19(17)32-20(24)15-21-25(12-6-14-36(29,30)31)23-22(34-21)16-7-1-3-9-18(16)33-23;/h1-4,7-10,15H,5-6,11-14H2,(H-,26,27,28,29,30,31);/q;+1/p-1
InChI Key:
SZRICYDHCRZMFF-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)CCC[n+]1c(sc2c1sc1c2cccc1)C=c1sc2c(n1CCCS(=O)(=O)[O-])cccc2.[Na+]
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
603.99g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
604.719g/mol
Monoisotopic Mass:
603.99g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
220A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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