8-N,8-N-diethyl-8H-10-oxa-5-azatetraphene-8,12-diamine

• ChemBase ID: 128602
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: N1=C2C(=CC(C=C2)N(CC)CC)Oc2c1c1c(c(c2)N)cccc1
• Canonical SMILES: CCN(C1C=CC2=Nc3c(OC2=C1)cc(c1c3cccc1)N)CC
• InChI: InChI=1S/C20H21N3O/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/h5-13H,3-4,21H2,1-2H3
• InChIKey: WOIORDFNOALMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-N,8-N-diethyl-8H-10-oxa-5-azatetraphene-8,12-diamine
• IUPAC Traditional name: nile blue
• Synonyms: Nile blue A; Nile blue

Database IDs

• CAS Number: 3625-57-8
• PubChem SID: 162222909
• PubChem CID: 422690
• CHEMBL: 1185333
• Chemspider ID: 374117
• Wikipedia Title: Nile_blue

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5349883
• LogD (pH = 7.4): 2.2856586
• Log P: 3.4655585
• Molar Refractivity: 103.085 cm^3
• Polarizability: 38.424976 Å^3
• Polar Surface Area: 50.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true