bis(7-(dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium) dichlorozinc dichloride

• ChemBase ID: 103398
• Molecular Formular: C32H36Cl4N6S2Zn
• Molecular Mass: 775.99044
• Monoisotopic Mass: 772.0488399
• SMILES: [Cl-].[Cl-].CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc1s2.CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc1s2.Cl[Zn]Cl
• Canonical SMILES: CN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1)C.CN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1)C.Cl[Zn]Cl.[Cl-].[Cl-]
• InChI: InChI=1S/2C16H18N3S.4ClH.Zn/c2*1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;;/h2*5-10H,1-4H3;4*1H;/q2*+1;;;;;+2/p-4
• InChIKey: KVMOXJPZQMCQGD-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(7-(dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium) dichlorozinc dichloride
• IUPAC Traditional name: bis(7-(dimethylamino)-N,N-dimethylphenothiazin-3-iminium) zinc chloride dichloride
• Synonyms: Basic Blue 9; METHYLENE BLUE

Database IDs

• CAS Number: 26283-09-0
• PubChem SID: 162102921
• PubChem CID: 44134820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6216443
• LogD (pH = 7.4): -0.61979914
• Log P: -0.6197756
• Molar Refractivity: 103.881 cm^3
• Polarizability: 32.736115 Å^3
• Polar Surface Area: 18.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02151646

C.I. 52015
Zinc Chloride Double Salt
Acts as weak antiseptic and bacteriostat. Antimethemoglobinemic agent, and also found to be antidote to cyanide poisoning.