4-(2-carboxyphenyl)-7-(diethylamino)-2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-1λ4-chromen-1-ylium perchlorate

• ChemBase ID: 153776
• Molecular Formular: C33H33ClN2O9
• Molecular Mass: 637.07612
• Monoisotopic Mass: 636.18745833
• SMILES: CCN(CC)c1ccc2cc(c(=O)oc2c1)c1cc(c2ccc(cc2[o+]1)N(CC)CC)c1ccccc1C(=O)O.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCN(c1ccc2c(c1)oc(=O)c(c2)c1[o+]c2cc(ccc2c(c1)c1ccccc1C(=O)O)N(CC)CC)CC
• InChI: InChI=1S/C33H32N2O5.ClHO4/c1-5-34(6-2)22-14-13-21-17-28(33(38)40-29(21)18-22)31-20-27(24-11-9-10-12-26(24)32(36)37)25-16-15-23(19-30(25)39-31)35(7-3)8-4;2-1(3,4)5/h9-20H,5-8H2,1-4H3;(H,2,3,4,5)
• InChIKey: VTMBPDDANDHVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-carboxyphenyl)-7-(diethylamino)-2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-1λ^4-chromen-1-ylium perchlorate
• IUPAC Traditional name: 4-(2-carboxyphenyl)-7-(diethylamino)-2-[7-(diethylamino)-2-oxochromen-3-yl]-1λ^4-chromen-1-ylium perchlorate
• Synonyms: 4-(2-Carboxyphenyl)-7-diethylamino-2-(7-diethylamino-2-oxochroman-3-yl)-chromylium perchlorate

Database IDs

• CAS Number: 168206-21-1
• MDL Number: MFCD06798192
• PubChem SID: 162247915; 24878444
• PubChem CID: 71311729

CALCULATED PROPERTIES

• Acid pKa: 3.493511
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.3578973
• LogD (pH = 7.4): 3.8358448
• Log P: 6.3592796
• Molar Refractivity: 169.2591 cm^3
• Polarizability: 61.705536 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 654 nm; λem 694 nm in methylene chloride

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥80% (HPLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C33H33ClN2O9

DETAILS

Sigma Aldrich - 54015

Other Notes
Cyanine-type fluorescent and laser dye1