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

• ChemBase ID: 139961
• Molecular Formular: C31H34Cl2N6S2
• Molecular Mass: 625.67786
• Monoisotopic Mass: 624.16634248
• SMILES: CNc1ccc2c(c1)sc1cc(=[N+](C)C)ccc1n2.CN(C)c1ccc2c(c1)sc1cc(=[N+](C)C)ccc1n2.[Cl-].[Cl-]
• Canonical SMILES: CN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1)C.CNc1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1.[Cl-].[Cl-]
• InChI: InChI=1S/C16H18N3S.C15H15N3S.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;4-9H,1-3H3;2*1H/q+1;;;/p-1
• InChIKey: YOWZJZJLXUQHGF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium N,N-dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium dichloride
• IUPAC Traditional name: 7-(dimethylamino)-N,N-dimethylphenothiazin-3-iminium N,N-dimethyl-7-(methylamino)phenothiazin-3-iminium dichloride
• Synonyms: Azure II; 天青 II

Database IDs

• CAS Number: 37247-10-2
• MDL Number: MFCD00080716
• PubChem SID: 162234207; 24888528
• PubChem CID: 16218618
• Color Index Number: 52010/52015

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

Physical Property

• Apperance: powder
• Absorption Wavelength: λmax 657 nm

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-52/53; 36/37/38
• Safety Statements: 26-37; 26-39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335; H318
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Description: mixture of Azure B and Methylene Blue in equal amounts.
• Linear Formula: C16H18N3S · C15H16N3S ·2 Cl

DETAILS

Sigma Aldrich - 861065

Packaging
25 g in glass bottle