12-amino-N,N-diethyl-8H-10-oxa-5-azatetraphen-8-iminium chloride

• ChemBase ID: 156205
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: CC[N+](=c1ccc2nc3c4ccccc4c(cc3oc2c1)N)CC.[Cl-]
• Canonical SMILES: CC[N+](=c1ccc2c(c1)oc1c(n2)c2ccccc2c(c1)N)CC.[Cl-]
• InChI: InChI=1S/C20H19N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12,21H,3-4H2,1-2H3;1H
• InChIKey: SHXOKQKTZJXHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-amino-N,N-diethyl-8H-10-oxa-5-azatetraphen-8-iminium chloride
• IUPAC Traditional name: 12-amino-N,N-diethyl-10-oxa-5-azatetraphen-8-iminium chloride
• Synonyms: Nile Blue chloride

Database IDs

• CAS Number: 2381-85-3
• MDL Number: MFCD00011936
• Beilstein Number: 3923952
• PubChem SID: 24853342; 162250343; 24886407
• PubChem CID: 16938
• Color Index Number: 51180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32914084
• LogD (pH = 7.4): -0.328219
• Log P: -0.32820722
• Molar Refractivity: 113.6569 cm^3
• Polarizability: 37.90035 Å^3
• Polar Surface Area: 50.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 638 nm

Safety Information

• RTECS: DJ1930000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for fluorescence
• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C20H20ClN3O

DETAILS

Sigma Aldrich - 222550

Packaging
5, 25 g in glass bottle