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83863-53-0 | 1-Naphthalenesulfonicacid,2-[2-[2-hydroxy-3-[[(3-nitrophenyl)amino]carbonyl]-1-naphthalenyl]diazenyl]-,calcium salt (2:1)
CAS No: 83863-53-0 Catalog No: AG004RUR MDL No:
Product Description
Catalog Number:
AG004RUR
Chemical Name:
1-Naphthalenesulfonicacid,2-[2-[2-hydroxy-3-[[(3-nitrophenyl)amino]carbonyl]-1-naphthalenyl]diazenyl]-,calcium salt (2:1)
CAS Number:
83863-53-0
Molecular Formula:
C54H34CaN8O14S2
Molecular Weight:
1123.1010
IUPAC Name:
calcium;2-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate
InChI:
InChI=1S/2C27H18N4O7S.Ca/c2*32-25-22(27(33)28-18-8-5-9-19(15-18)31(34)35)14-17-7-2-3-10-20(17)24(25)30-29-23-13-12-16-6-1-4-11-21(16)26(23)39(36,37)38;/h2*1-15,32H,(H,28,33)(H,36,37,38);/q;;+2/p-2
InChI Key:
SMOIIDYJANEKNQ-UHFFFAOYSA-L
SMILES:
O=C(c1cc2ccccc2c(c1O)N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2)Nc1cccc(c1)[N+](=O)[O-].O=C(c1cc2ccccc2c(c1O)N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2)Nc1cccc(c1)[N+](=O)[O-].[Ca+2]
EC Number:
281-117-6
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1122.126g/mol
Formal Charge:
0
Heavy Atom Count:
79
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
1123.106g/mol
Monoisotopic Mass:
1122.126g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
371A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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