| CAS Number | 66687-07-8 |
| Catalog Number | AG00FA0U(AGN-PC-0LT04Q) |
| Chemical Name | ANILINE BLUE DIAMMONIUM SALT CERTIFIED |
| IUPAC Name | 4-[4-[[4-(4-aminooxysulfonylanilino)phenyl]-[4-(4-aminooxysulfonylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonic acid |
| InChI | InChI=1S/C37H31N5O9S3/c38-50-53(46,47)35-21-15-32(16-22-35)41-29-9-3-26(4-10-29)37(25-1-7-28(8-2-25)40-31-13-19-34(20-14-31)52(43,44)45)27-5-11-30(12-6-27)42-33-17-23-36(24-18-33)54(48,49)51-39/h1-24,40-41H,38-39H2,(H,43,44,45) |
| InChI Key | CSYADFXDZYPANK-UHFFFAOYSA-N |
| MDL Number | MFCD00191757 |
| Molecular Formula | C37H31N5O9S3 |
| Molecular Weight | 785.8651 |
| SMILES | NOS(=O)(=O)c1ccc(cc1)Nc1ccc(cc1)C(=C1C=CC(=Nc2ccc(cc2)S(=O)(=O)ON)C=C1)c1ccc(cc1)Nc1ccc(cc1)S(=O)(=O)O |
| Synonyms | Aniline Blue diammonium salt,
66687-07-8,
4-[4-[[4-(4-aminooxysulfonylanilino)phenyl]-[4-(4-aminooxysulfonylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonic acid,
AC1O49SH,
CTK8F7779,
DTXSID50422995,
ANILINE BLUE DIAMMONIUM SALT CERTIFIED,
CID6382760,
CID 6382760,
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| Complexity | 1690 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 785.128g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 54 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 785.861g/mol |
| Monoisotopic Mass | 785.128g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 255A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number