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85631-90-9 | TRISODIUM 4-AMINO-5-HYDROXY-3-[[4-[[4-[(4-HYDROXYPHENYL)AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE
CAS No: 85631-90-9 Catalog No: AG004TNH MDL No:
Product Description
Catalog Number:
AG004TNH
Chemical Name:
TRISODIUM 4-AMINO-5-HYDROXY-3-[[4-[[4-[(4-HYDROXYPHENYL)AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE
CAS Number:
85631-90-9
Molecular Formula:
C34H23N8Na3O11S3
Molecular Weight:
884.7577
IUPAC Name:
trisodium;4-amino-5-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate
InChI:
InChI=1S/C34H26N8O11S3.3Na/c35-31-30-19(17-29(56(51,52)53)33(34(30)44)42-39-21-4-2-1-3-5-21)16-28(55(48,49)50)32(31)41-40-24-12-15-26(27(18-24)54(45,46)47)36-20-6-8-22(9-7-20)37-38-23-10-13-25(43)14-11-23;;;/h1-18,36,43-44H,35H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3
InChI Key:
LOUUSPRSIYVVCL-UHFFFAOYSA-K
SMILES:
Oc1ccc(cc1)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
EC Number:
288-040-7
Properties
Complexity:
1690
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
884.034g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
884.752g/mol
Monoisotopic Mass:
884.034g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
349A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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