4-(2-carboxyphenyl)-7-(diethylamino)-2-[4-(dimethylamino)phenyl]-1λ4-chromen-1-ylium perchlorate

• ChemBase ID: 153775
• Molecular Formular: C28H29ClN2O7
• Molecular Mass: 540.99206
• Monoisotopic Mass: 540.16632896
• SMILES: CCN(CC)c1ccc2c(cc([o+]c2c1)c1ccc(cc1)N(C)C)c1ccccc1C(=O)O.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCN(c1ccc2c(c1)[o+]c(cc2c1ccccc1C(=O)O)c1ccc(cc1)N(C)C)CC
• InChI: InChI=1S/C28H28N2O3.ClHO4/c1-5-30(6-2)21-15-16-23-25(22-9-7-8-10-24(22)28(31)32)18-26(33-27(23)17-21)19-11-13-20(14-12-19)29(3)4;2-1(3,4)5/h7-18H,5-6H2,1-4H3;(H,2,3,4,5)
• InChIKey: IZSVNKSOQVLCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-carboxyphenyl)-7-(diethylamino)-2-[4-(dimethylamino)phenyl]-1λ^4-chromen-1-ylium perchlorate
• IUPAC Traditional name: 4-(2-carboxyphenyl)-7-(diethylamino)-2-[4-(dimethylamino)phenyl]-1λ^4-chromen-1-ylium perchlorate
• Synonyms: 4-(2-Carboxyphenyl)-7-diethylamino-2-(4-dimethylaminophenyl)chromylium perchlorate

Database IDs

• CAS Number: 168206-23-3
• MDL Number: MFCD00799312
• PubChem SID: 162247914; 24873028
• PubChem CID: 16213662

CALCULATED PROPERTIES

• Acid pKa: 3.677655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.991706
• LogD (pH = 7.4): 3.4529688
• Log P: 6.544837
• Molar Refractivity: 144.9554 cm^3
• Polarizability: 54.057323 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 7
• 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

Product Information

• Suitability: in accordance for fluorescence; suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C28H29ClN2O7

DETAILS

Sigma Aldrich - 50008

Other Notes
Cyanine-type fluorescent and laser dyes1