triethylazanium 5-cyano-3-[3-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene)prop-1-en-1-yl]-1-ethyl-4-methyl-6-oxo-1,6-dihydropyridin-2-olate

• ChemBase ID: 158554
• Molecular Formular: C27H35N5O4
• Molecular Mass: 493.5979
• Monoisotopic Mass: 493.26890463
• SMILES: CCn1c(c(c(c(c1=O)C#N)C)/C=C/C=C/1\C(=C(C(=O)N(C1=O)CC)C#N)C)[O-].CC[NH+](CC)CC
• Canonical SMILES: CCN1C(=O)/C(=C/C=C/c2c(C)c(C#N)c(=O)n(c2[O-])CC)/C(=C(C1=O)C#N)C.CC[NH+](CC)CC
• InChI: InChI=1S/C21H20N4O4.C6H15N/c1-5-24-18(26)14(12(3)16(10-22)20(24)28)8-7-9-15-13(4)17(11-23)21(29)25(6-2)19(15)27;1-4-7(5-2)6-3/h7-9,26H,5-6H2,1-4H3;4-6H2,1-3H3
• InChIKey: DUMMGUQUIPPFSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethylazanium 5-cyano-3-[3-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene)prop-1-en-1-yl]-1-ethyl-4-methyl-6-oxo-1,6-dihydropyridin-2-olate
• IUPAC Traditional name: TEAH 5-cyano-3-[3-(5-cyano-1-ethyl-4-methyl-2,6-dioxopyridin-3-ylidene)prop-1-en-1-yl]-1-ethyl-4-methyl-6-oxopyridin-2-olate
• Synonyms: CG 21-1005 dye; Oxonol 595

Database IDs

• CAS Number: 88969-31-7
• EC Number: 289-457-7
• MDL Number: MFCD00286243
• PubChem SID: 24867605; 162252690
• PubChem CID: 16212874

CALCULATED PROPERTIES

• Acid pKa: 8.382052
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.128259
• LogD (pH = 7.4): 1.0857863
• Log P: 1.1288283
• Molar Refractivity: 129.4594 cm^3
• Polarizability: 39.301743 Å^3
• Polar Surface Area: 128.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-257 °C(lit.)
• Absorption Wavelength: λmax 600 nm

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C27H35N5O4