bis(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium) oxalic acid dihydrogen oxalate

• ChemBase ID: 103716
• Molecular Formular: C52H54N4O12
• Molecular Mass: 927.00476
• Monoisotopic Mass: 926.37382319
• SMILES: CN(C)c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1ccccc1.CN(C)c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1ccccc1.OC(=O)C(=O)O.OC(=O)C(=O)[O-].OC(=O)C(=O)[O-]
• Canonical SMILES: C[N+](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccccc2)/C=C1)C.C[N+](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccccc2)/C=C1)C.OC(=O)C(=O)O.[O-]C(=O)C(=O)O.[O-]C(=O)C(=O)O
• InChI: InChI=1S/2C23H25N2.3C2H2O4/c2*1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;3*3-1(4)2(5)6/h2*5-17H,1-4H3;3*(H,3,4)(H,5,6)/q2*+1;;;/p-2
• InChIKey: CNYGFPPAGUCRIC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium) oxalic acid dihydrogen oxalate
• IUPAC Traditional name: bis(@malachite green) oxalic acid dihydrogen oxalate; bis(malachite green) oxalic acid dihydrogen oxalate
• Synonyms: C.I. 42000; Basic Green 4; N,N,N',N'-Tetramethyl-4,4'-diaminotriphenylcarbenium oxalate; MALACHITE GREEN; Malachite Green oxalate; 孔雀石绿草酸盐; 碱性绿 4; Malachite Green oxalate

Database IDs

• CAS Number: 13425-25-7; 2437-29-8
• EC Number: 219-441-7
• MDL Number: MFCD00011766
• Beilstein Number: 3644550
• Merck Index: 145699
• PubChem SID: 162102933
• PubChem CID: 2724411

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2445621
• LogD (pH = 7.4): 1.2868999
• Log P: 1.2874672
• Molar Refractivity: 131.5753 cm^3
• Polarizability: 41.071583 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 164 °C (dec.)(lit.); 164°C; 164°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BQ1190000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 22-41-50/53-63; 63-22-41-50/53; R:22-36
• Safety Statements: 26-36/37/39-46-60-61; 26-36/37-39-46-60-61; S:26-36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312; H302-H318-H361d-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501; P280-P302+P352-P322-P301+P312-P312-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥80.0%
• Grade: SAJ first grade
• Empirical Formula (Hill Notation): C52H54N4O12

DETAILS

MP Biomedicals - 02152642

C.I. 42000
Oxalate Salt
Useful as a stain for bacteria, and as a botanical counterstain.