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75722-29-1 | Disodium 1-amino-9,10-dihydro-4-((4-methoxy-3-((2-(sulphonatooxy)ethyl)sulphonyl)phenyl)amino)-9,10-dioxoanthracene-2-sulphonate
CAS No: 75722-29-1 Catalog No: AG005IQX MDL No:
Product Description
Catalog Number:
AG005IQX
Chemical Name:
Disodium 1-amino-9,10-dihydro-4-((4-methoxy-3-((2-(sulphonatooxy)ethyl)sulphonyl)phenyl)amino)-9,10-dioxoanthracene-2-sulphonate
CAS Number:
75722-29-1
Molecular Formula:
C23H18N2Na2O12S3
Molecular Weight:
656.5698
IUPAC Name:
disodium;1-amino-4-[4-methoxy-3-(2-sulfonatooxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate
InChI:
InChI=1S/C23H20N2O12S3.2Na/c1-36-16-7-6-12(10-17(16)38(28,29)9-8-37-40(33,34)35)25-15-11-18(39(30,31)32)21(24)20-19(15)22(26)13-4-2-3-5-14(13)23(20)27;;/h2-7,10-11,25H,8-9,24H2,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2
InChI Key:
WMBYWSRNLRAHJO-UHFFFAOYSA-L
SMILES:
COc1ccc(cc1S(=O)(=O)CCOS(=O)(=O)[O-])Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-].[Na+].[Na+]
EC Number:
278-297-3
Properties
Complexity:
1260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
655.982g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
656.559g/mol
Monoisotopic Mass:
655.982g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
264A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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