N-[8-(diethylamino)-12H-10-oxa-5-azatetraphen-12-ylidene]octadecanamide

• ChemBase ID: 156836
• Molecular Formular: C38H53N3O2
• Molecular Mass: 583.84632
• Monoisotopic Mass: 583.41377795
• SMILES: CCCCCCCCCCCCCCCCCC(=O)/N=c/1\cc2oc3cc(ccc3nc2c2c1cccc2)N(CC)CC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)/N=c/1\cc2oc3cc(ccc3nc2c2c1cccc2)N(CC)CC
• InChI: InChI=1S/C38H53N3O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37(42)39-34-29-36-38(32-24-22-21-23-31(32)34)40-33-27-26-30(28-35(33)43-36)41(5-2)6-3/h21-24,26-29H,4-20,25H2,1-3H3
• InChIKey: MYWBZQJIXVRCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[8-(diethylamino)-12H-10-oxa-5-azatetraphen-12-ylidene]octadecanamide
• IUPAC Traditional name: N-[8-(diethylamino)-10-oxa-5-azatetraphen-12-ylidene]octadecanamide
• Synonyms: ETH 5294; 3-Octadecanoylimino-7-(diethylamino)-1,2-benzophenoxazine; 9-(Diethylamino)-5-(octadecanoylimino)-5H-benzo[a]phenoxazine; N-Octadecanoyl-Nile blue; Chromoionophore I; N-Octadecanoyl-Nile blue; Chromoionophore I; 3-十八烷酰亚氨基-7-(二乙胺基)-1,2-苯并吩噁嗪; 9-(二乙胺基)-5-(十八烷酰亚氨基)-5H-苯并[a]吩噁嗪; N-十八烷酰基-尼罗蓝; 生色离子载体 I; N-十八烷酰基-尼罗蓝; 生色离子载体 I

Database IDs

• CAS Number: 125829-24-5
• MDL Number: MFCD00213935
• Beilstein Number: 3576427
• PubChem SID: 24856406; 24886716; 162250973
• PubChem CID: 4403211

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 10.741346
• LogD (pH = 7.4): 10.752047
• Log P: 10.752184
• Molar Refractivity: 184.0888 cm^3
• Polarizability: 69.447075 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: alcohols: soluble; DMF: soluble; DMSO: soluble
• Melting Point: 91-93 °C(lit.)
• Fluorescence: λex 614 nm; λem 663 nm (protonated)

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC)
• Grade: for fluorescence; Selectophore™
• Empirical Formula (Hill Notation): C38H53N3O2

DETAILS

Sigma Aldrich - 27086

Application
Assay of K+ and of Ca2+ activity with solvent polymeric optode membrane based on ETH 5294 and potassium ionophore I (valinomycin)
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

Sigma Aldrich - 74736

Application
Assay of K+ and of Ca2+ activity with solvent polymeric optode membrane based on ETH 5294 and potassium ionophore I (valinomycin)
General description
Visit our Sensor Applications portal to learn more.