9-(2-carboxylato-4-isothiocyanatophenyl)-3,6-bis(dimethylamino)-10λ4-xanthen-10-ylium

• ChemBase ID: 158618
• Molecular Formular: C25H21N3O3S
• Molecular Mass: 443.51754
• Monoisotopic Mass: 443.13036255
• SMILES: CN(C)c1ccc2c(c1)[o+]c1cc(ccc1c2c1ccc(cc1C(=O)[O-])N=C=S)N(C)C
• Canonical SMILES: S=C=Nc1ccc(c(c1)C(=O)[O-])c1c2ccc(cc2[o+]c2c1ccc(c2)N(C)C)N(C)C
• InChI: InChI=1S/C25H21N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)18-8-5-15(26-14-32)11-21(18)25(29)30/h5-13H,1-4H3
• InChIKey: IJSMFQNTEUNRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-carboxylato-4-isothiocyanatophenyl)-3,6-bis(dimethylamino)-10λ^4-xanthen-10-ylium
• IUPAC Traditional name: 9-(2-carboxylato-4-isothiocyanatophenyl)-3,6-bis(dimethylamino)-10λ^4-xanthen-10-ylium
• Synonyms: 5-TRITC; Xanthylium; Tetramethylrhodamine-5-isothiocyanate

Database IDs

• CAS Number: 80724-19-2
• MDL Number: MFCD07438035
• PubChem SID: 162252754
• PubChem CID: 2762684

CALCULATED PROPERTIES

• Acid pKa: 3.3299296
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4003406
• LogD (pH = 7.4): 3.1376684
• Log P: 6.558014
• Molar Refractivity: 145.7636 cm^3
• Polarizability: 52.489647 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Shipped in: dry ice
• Empirical Formula (Hill Notation): C25H21N3O3S