| CAS Number | 61968-76-1 |
| Catalog Number | AG00JKGD(AGN-PC-04VXJX) |
| Chemical Name | Alcian Yellow (C.I. 12840) |
| EC Number | 612-904-8 |
| IUPAC Name | [dimethylamino-[[2-[4-[[4-[5-[[dimethylamino(dimethylazaniumylidene)methyl]sulfanylmethyl]-6-methyl-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazol-5-yl]methylsulfanyl]methylidene]-dimethylazanium;dichloride |
| InChI | InChI=1S/C40H46N8S4.2ClH/c1-25-19-35-33(21-29(25)23-49-39(45(3)4)46(5)6)41-37(51-35)27-11-15-31(16-12-27)43-44-32-17-13-28(14-18-32)38-42-34-22-30(26(2)20-36(34)52-38)24-50-40(47(7)8)48(9)10;;/h11-22H,23-24H2,1-10H3;2*1H/q+2;;/p-2 |
| InChI Key | PBTFWNIEMRWXLI-UHFFFAOYSA-L |
| MDL Number | MFCD00012024 |
| Molecular Formula | C40H46Cl2N8S4 |
| Molecular Weight | 838.0128 |
| SMILES | Cc1cc2sc(nc2cc1C[S+]=C(N(C)C)N(C)C)c1ccc(cc1)/N=N/c1ccc(cc1)c1sc2c(n1)cc(c(c2)C)C[S+]=C(N(C)C)N(C)C.[Cl-] |
| Synonyms | Alcian Yellow,
Alcian yellow,
61968-76-1,
ingrain yellow 1,
C.I. Ingrain Yellow 1,
Alcian Yellow (C.I. 12840),
ingrain yellow,
ALCIAN YELLOW GX,
C40H46N8S4.2Cl,
CHEBI:87352,
6127AH,
MFCD00012024,
C.I. 12840,
FT-0713906,
C-45785,
{diazenediylbis[(4,1-phenylene)(6-methyl-1,3-benzothiazole-2,5-diyl)methylenesulfanediyl]}bis[(dimethylamino)-N,N-dimethylmethaniminium] dichloride,
|
| Complexity | 1130 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 836.211g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 54 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 838.004g/mol |
| Monoisotopic Mass | 836.211g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 170A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number