| CAS Number | 78510-31-3 |
| Catalog Number | AG00G62M(AGN-PC-04SXNN) |
| Chemical Name | sodium 1-amino-4-((4-chlorophenyl)amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate |
| IUPAC Name | sodium;1-amino-4-(4-chloroanilino)-9,10-dioxoanthracene-2-sulfonate |
| InChI | InChI=1S/C20H13ClN2O5S.Na/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25;/h1-9,23H,22H2,(H,26,27,28);/q;+1/p-1 |
| InChI Key | KINIBOSGQKLOIT-UHFFFAOYSA-M |
| MDL Number | MFCD09971094 |
| Molecular Formula | C20H12ClN2NaO5S |
| Molecular Weight | 450.8274 |
| SMILES | NC1=C(C=C(C=2C(C3=CC=CC=C3C(C12)=O)=O)NC1=CC=C(C=C1)Cl)S(=O)(=O)[O-].[Na+] |
| Synonyms | PSB 069,
78510-31-3,
Sodium 1-amino-4-((4-chlorophenyl)amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate,
SCHEMBL3025544,
CTK8G2645,
HMS3269B21,
AKOS024457175,
1-AMINO-4-(4-CHLOROPHENYL)AMINOANTHRAQUINONE-2-SULFONIC ACID SODIUM SALT,
NCGC00167779-01,
1-Amino-2-(sodiooxysulfonyl)-4-(4-chlorophenylamino)-9,10-anthraquinone,
1-Amino-4-(4-chlorophenyl)aminoanthraquinone-2-sulfonicacidsodiumsalt,
CHEMBL271673,
KINIBOSGQKLOIT-UHFFFAOYSA-M,
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| Complexity | 768 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 450.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 450.825g/mol |
| Monoisotopic Mass | 450.005g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 138A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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