6-(diethylamino)-4-(2,3,10,11-tetrahydro-1H-5-oxatetraphen-4-ylmethylidene)-1,2,3,4-tetrahydro-10λ4-xanthen-10-ylium perchlorate

• ChemBase ID: 156522
• Molecular Formular: C35H36ClNO6
• Molecular Mass: 602.11644
• Monoisotopic Mass: 601.22311556
• SMILES: CCN(CC)c1ccc2cc3c([o+]c2c1)/C(=C/C1=C2C(=CC4=C(O2)c2ccccc2CC4)CCC1)/CCC3.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCN(c1ccc2c(c1)[o+]c1c(c2)CCC/C/1=C\C1=C2OC3=C(C=C2CCC1)CCc1c3cccc1)CC
• InChI: InChI=1S/C35H36NO2.ClHO4/c1-3-36(4-2)30-18-17-24-19-25-10-7-11-26(33(25)37-32(24)22-30)20-27-12-8-13-28-21-29-16-15-23-9-5-6-14-31(23)35(29)38-34(27)28;2-1(3,4)5/h5-6,9,14,17-22H,3-4,7-8,10-13,15-16H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: NEPJVIZAIQTOPR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(diethylamino)-4-(2,3,10,11-tetrahydro-1H-5-oxatetraphen-4-ylmethylidene)-1,2,3,4-tetrahydro-10λ^4-xanthen-10-ylium perchlorate
• IUPAC Traditional name: 3-(diethylamino)-5-(2,3,10,11-tetrahydro-1H-5-oxatetraphen-4-ylmethylidene)-7,8-dihydro-6H-10λ^4-xanthen-10-ylium perchlorate
• Synonyms: 6-(Diethylamino)-1,2,3,4-tetrahydro-4-[(5,8,9,10- tetrahydro-6H-benzo[c]xanthen-11-yl)methylene]xanthylium perchlorate; Fluorescent red NIR 880

Database IDs

• CAS Number: 177194-52-4
• MDL Number: MFCD04040041
• Beilstein Number: 7851212
• PubChem SID: 24851414; 162250659
• PubChem CID: 16211429

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.59802
• LogD (pH = 7.4): 6.5980988
• Log P: 6.5981
• Molar Refractivity: 170.6891 cm^3
• Polarizability: 60.82546 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble

Safety Information

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

Product Information

• Grade: for fluorescence
• Empirical Formula (Hill Notation): C35H36ClNO6

DETAILS

Sigma Aldrich - 19006

Other Notes
Cyanine near-infrared-absorbing acidochromic dye1.