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85702-54-1 | CALCIUM BIS[6-CHLORO-4-[[2-HYDROXY-3-[(2-METHOXYPHENYL)CARBAMOYL]-1-NAPHTHYL]AZO]TOLUENE-3-SULPHONATE]
CAS No: 85702-54-1 Catalog No: AG004T4H MDL No:
Product Description
Catalog Number:
AG004T4H
Chemical Name:
CALCIUM BIS[6-CHLORO-4-[[2-HYDROXY-3-[(2-METHOXYPHENYL)CARBAMOYL]-1-NAPHTHYL]AZO]TOLUENE-3-SULPHONATE]
CAS Number:
85702-54-1
Molecular Formula:
C50H38CaCl2N6O12S2
Molecular Weight:
1089.9837
IUPAC Name:
calcium;4-chloro-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methylbenzenesulfonate
InChI:
InChI=1S/2C25H20ClN3O6S.Ca/c2*1-14-11-22(36(32,33)34)20(13-18(14)26)28-29-23-16-8-4-3-7-15(16)12-17(24(23)30)25(31)27-19-9-5-6-10-21(19)35-2;/h2*3-13,30H,1-2H3,(H,27,31)(H,32,33,34);/q;;+2/p-2
InChI Key:
AGVXFPVRUAJHDU-UHFFFAOYSA-L
SMILES:
COc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(Cl)c(cc1S(=O)(=O)[O-])C.COc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(Cl)c(cc1S(=O)(=O)[O-])C.[Ca+2]
EC Number:
288-245-1
Properties
Complexity:
885
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1088.099g/mol
Formal Charge:
0
Heavy Atom Count:
73
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
1089.982g/mol
Monoisotopic Mass:
1088.099g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
298A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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