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85154-03-6 | TRISODIUM 2-[3-SULPHONATO-4-[2-[2-SULPHONATO-4-(1H-1,2,3-TRIAZOL-1-YL)PHENYL]VINYL]PHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-6-SULPHONATE
CAS No: 85154-03-6 Catalog No: AG004WSH MDL No:
Product Description
Catalog Number:
AG004WSH
Chemical Name:
TRISODIUM 2-[3-SULPHONATO-4-[2-[2-SULPHONATO-4-(1H-1,2,3-TRIAZOL-1-YL)PHENYL]VINYL]PHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-6-SULPHONATE
CAS Number:
85154-03-6
Molecular Formula:
C26H15N6Na3O9S3
Molecular Weight:
720.5964
IUPAC Name:
trisodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(triazol-1-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate
InChI:
InChI=1S/C26H18N6O9S3.3Na/c33-42(34,35)23-3-1-2-21-20(23)10-11-22-26(21)29-32(28-22)19-9-7-17(25(15-19)44(39,40)41)5-4-16-6-8-18(31-13-12-27-30-31)14-24(16)43(36,37)38;;;/h1-15H,(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3/b5-4+;;;
InChI Key:
HZICBJJXPSGGNK-WVFFXBQBSA-K
SMILES:
[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)[O-])n1ccnn1)n1nc2c(n1)c1cccc(c1cc2)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
EC Number:
285-884-8
Properties
Complexity:
1360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
719.976g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
720.588g/mol
Monoisotopic Mass:
719.976g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
258A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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