[(dimethylamino)[({2-[4-(2-{4-[5-({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-6-methyl-1,3-benzothiazol-2-yl]phenyl}diazen-1-yl)phenyl]-6-methyl-1,3-benzothiazol-5-yl}methyl)sulfanyl]methylidene]dimethylazanium dichloride

• ChemBase ID: 111927
• Molecular Formular: C40H46Cl2N8S4
• Molecular Mass: 838.01284
• Monoisotopic Mass: 836.21053287
• SMILES: [Cl-].CN(C)C(=[N+](C)C)SCc1cc2c(sc(n2)c2ccc(cc2)/N=N/c2ccc(cc2)c2nc3c(s2)cc(C)c(CSC(=[N+](C)C)N(C)C)c3)cc1C.[Cl-]
• Canonical SMILES: Cc1cc2sc(nc2cc1CSC(=[N+](C)C)N(C)C)c1ccc(cc1)/N=N/c1ccc(cc1)c1sc2c(n1)cc(c(c2)C)CSC(=[N+](C)C)N(C)C.[Cl-].[Cl-]
• 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
• InChIKey: PBTFWNIEMRWXLI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethylamino)[({2-[4-(2-{4-[5-({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-6-methyl-1,3-benzothiazol-2-yl]phenyl}diazen-1-yl)phenyl]-6-methyl-1,3-benzothiazol-5-yl}methyl)sulfanyl]methylidene]dimethylazanium dichloride
• IUPAC Traditional name: [(dimethylamino)[({2-[4-(2-{4-[5-({[(dimethylamino)(dimethyliminio)methyl]sulfanyl}methyl)-6-methyl-1,3-benzothiazol-2-yl]phenyl}diazen-1-yl)phenyl]-6-methyl-1,3-benzothiazol-5-yl}methyl)sulfanyl]methylidene]dimethylazanium dichloride
• Synonyms: ALCIAN YELLOW; ALCIAN YELLOW GX

Database IDs

• CAS Number: 61968-76-1
• PubChem SID: 162096817
• PubChem CID: 25021211

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3510013
• LogD (pH = 7.4): 4.35138
• Log P: 4.351385
• Molar Refractivity: 271.2956 cm^3
• Polarizability: 88.888794 Å^3
• Polar Surface Area: 63.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222901

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05221724

MP Biomedicals Rare Chemical collection