bis[4-(dimethylamino)-2-hydroxyphenyl]cyclobut-3-ene-1,2-bis(ylium)-1,3-bis(olate)

• ChemBase ID: 158578
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: CN(C)c1ccc(c(c1)O)C1=C([C+]([C+]1[O-])c1ccc(cc1O)N(C)C)[O-]
• Canonical SMILES: CN(c1ccc(c(c1)O)C1=C([O-])[C+]([C+]1[O-])c1ccc(cc1O)N(C)C)C
• InChI: InChI=1S/C20H21N2O4/c1-21(2)11-5-7-13(15(23)9-11)17-19(25)18(20(17)26)14-8-6-12(22(3)4)10-16(14)24/h5-10,23-25H,1-4H3/q+1/p-1
• InChIKey: YLPGDGOXYXFIEQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[4-(dimethylamino)-2-hydroxyphenyl]cyclobut-3-ene-1,2-bis(ylium)-1,3-bis(olate)
• IUPAC Traditional name: bis[4-(dimethylamino)-2-hydroxyphenyl]cyclobut-3-ene-1,2-bis(ylium)-1,3-bis(olate)
• Synonyms: OH-SQ; 1,3-Bis[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobutenediylium dihydroxide, bis(inner salt); 二氢氧化1,3-二[4-(二甲氨基)-2-羟基苯基]-2,4-二羟基环丁烯二鎓二(内盐)

Database IDs

• CAS Number: 63842-83-1
• MDL Number: MFCD00191804
• PubChem SID: 162252714; 24866624
• PubChem CID: 13878806

CALCULATED PROPERTIES

• Acid pKa: -8.344696
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -10.111272
• LogD (pH = 7.4): -11.039791
• Log P: -8.637409
• Molar Refractivity: 126.1912 cm^3
• Polarizability: 37.68561 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 638 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C20H20N2O4

DETAILS

Sigma Aldrich - 425281

Packaging
5 g in glass bottle