| CAS Number | 93942-43-9 |
| Catalog Number | AG003NOC(AGN-PC-0W3LE3) |
| Chemical Name | Acid Green A |
| EC Number | 300-596-5 |
| IUPAC Name | potassium;[4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-2-(sulfonatomethyl)phenyl]methanesulfonate |
| InChI | InChI=1S/C29H36N2O6S2.K/c1-5-30(6-2)27-15-11-22(12-16-27)29(23-13-17-28(18-14-23)31(7-3)8-4)24-9-10-25(20-38(32,33)34)26(19-24)21-39(35,36)37;/h9-19H,5-8,20-21H2,1-4H3,(H-,32,33,34,35,36,37);/q;+1/p-1 |
| InChI Key | HHRDLMKUVJYBSQ-UHFFFAOYSA-M |
| MDL Number | MFCD00012121 |
| Molecular Formula | C29H35KN2O6S2 |
| Molecular Weight | 610.8263 |
| SMILES | [K+].CCN(CC)C1=CC=C(C=C1)[C+](C1=CC=C(C=C1)N(CC)CC)C1=CC(CS([O-])(=O)=O)=C(CS([O-])(=O)=O)C=C1 |
| Synonyms | 93942-43-9,
Hydrogen (4-(4-(diethylamino)-3',4'-bis(sulphonatomethyl)benzhydrylidene)cyclohexa-2,5-dien-1-ylidene)diethylammonium, potassium salt,
EINECS 300-596-5,
DTXSID50239924,
AK01050688,
Acid Green A,
C29H36N2O6S2.K,
C29-H36-N2-O6-S2.K,
A1905,
Hydrogen [4-[4-(diethylamino)-3',4'-bis(sulphonatomethyl)benzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, potassium salt,
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| Complexity | 1070 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 610.157g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 610.825g/mol |
| Monoisotopic Mass | 610.157g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 137A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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