4-{[4-(dimethylamino)phenyl](2H5)phenylmethylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium 2,4,6-trinitrobenzen-1-olate

• ChemBase ID: 156975
• Molecular Formular: C29H27N5O7
• Molecular Mass: 557.55398
• Monoisotopic Mass: 557.19104823
• SMILES: c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C.c1c(cc(c(c1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])[O-].C[N+](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccccc2)/C=C1)C
• InChI: InChI=1S/C23H25N2.C6H3N3O7/c1-24(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;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-17H,1-4H3;1-2,10H/q+1;/p-1
• InChIKey: HKJSJDRORUIJJI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(dimethylamino)phenyl](^2H₅)phenylmethylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium 2,4,6-trinitrobenzen-1-olate
• IUPAC Traditional name: 4-{[4-(dimethylamino)phenyl](^2H₅)phenylmethylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium 2,4,6-trinitrobenzenolate
• Synonyms: Bis-(4-dimethylaminophenyl)-phenyl-d5-carbenium picrate; Malachite Green-d5 picrate; 孔雀石绿-d5 苦味酸盐

Database IDs

• CAS Number: 1258668-21-1
• PubChem SID: 162251112; 24860644
• PubChem CID: 16212169

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: 41.095253 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2926
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-25
• Safety Statements: 45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301
• GHS Precautionary statements: P210-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2926 4.1/PG 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C29D5H22N5O7

DETAILS

Sigma Aldrich - 33945

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC