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17804-51-2 | 1,3,5-Naphthalenetrisulfonic acid, 8-[[3-[(3-aminobenzoyl)amino]-4-methylbenzoyl]amino]-, sodium salt (1:3)
CAS No: 17804-51-2 Catalog No: AG0025QQ MDL No:
Product Description
Catalog Number:
AG0025QQ
Chemical Name:
1,3,5-Naphthalenetrisulfonic acid, 8-[[3-[(3-aminobenzoyl)amino]-4-methylbenzoyl]amino]-, sodium salt (1:3)
CAS Number:
17804-51-2
Molecular Formula:
C25H18N3Na3O11S3
Molecular Weight:
701.5882
IUPAC Name:
trisodium;8-[[3-[(3-aminobenzoyl)amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonate
InChI:
InChI=1S/C25H21N3O11S3.3Na/c1-13-5-6-15(10-20(13)28-24(29)14-3-2-4-16(26)9-14)25(30)27-19-7-8-21(41(34,35)36)18-11-17(40(31,32)33)12-22(23(18)19)42(37,38)39;;;/h2-12H,26H2,1H3,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3
InChI Key:
LVYRDRZCPZDCCY-UHFFFAOYSA-K
SMILES:
Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
EC Number:
241-777-8
Properties
Complexity:
1300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
700.98g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
701.578g/mol
Monoisotopic Mass:
700.98g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
281A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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