3,7-bis(dimethylamino)-5$l^{4},10-phenothiazin-5-ylium 3-(dimethylamino)-7-(methylamino)-5$l^{4},10-phenothiazin-5-ylium dichloride

• ChemBase ID: 103043
• Molecular Formular: C31H34Cl2N6S2
• Molecular Mass: 625.67786
• Monoisotopic Mass: 624.16634248
• SMILES: [Cl-].[Cl-].CNc1cc2[s+]c3c(ccc(c3)N(C)C)nc2cc1.CN(C)c1cc2[s+]c3c(ccc(c3)N(C)C)nc2cc1
• Canonical SMILES: CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C.CNc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C16H18N3S.C15H16N3S.2ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;;/h5-10H,1-4H3;4-9,16H,1-3H3;2*1H/q2*+1;;/p-2
• InChIKey: XHDUSHSYEOGBGJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-bis(dimethylamino)-5$l^{4},10-phenothiazin-5-ylium 3-(dimethylamino)-7-(methylamino)-5$l^{4},10-phenothiazin-5-ylium dichloride
• IUPAC Traditional name: 3,7-bis(dimethylamino)-5$l^{4},10-phenothiazin-5-ylium 3-(dimethylamino)-7-(methylamino)-5$l^{4},10-phenothiazin-5-ylium dichloride
• Synonyms: AZURE II

Database IDs

• CAS Number: 37247-10-2
• PubChem SID: 162091209
• PubChem CID: 16218618

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.612983
• LogD (pH = 7.4): 2.6132996
• Log P: 2.6133037
• Molar Refractivity: 86.9759 cm^3
• Polarizability: 34.550526 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02150419

A mixture of Azure B and Methylene Blue in equal proportions. Stain for histology and bacteriology.