12-{2-[(decyloxy)carbonyl]phenyl}-3-(diethylamino)-8-hydroxy-5λ4-oxatetraphen-5-ylium perchlorate

• ChemBase ID: 156726
• Molecular Formular: C38H44ClNO8
• Molecular Mass: 678.21086
• Monoisotopic Mass: 677.27554505
• SMILES: CCCCCCCCCCOC(=O)c1ccccc1c1c2ccc(cc2[o+]c2c1ccc1c2ccc(c1)O)N(CC)CC.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCCCCCCCCCOC(=O)c1ccccc1c1c2ccc(cc2[o+]c2c1ccc1c2ccc(c1)O)N(CC)CC
• InChI: InChI=1S/C38H43NO4.ClHO4/c1-4-7-8-9-10-11-12-15-24-42-38(41)32-17-14-13-16-31(32)36-33-22-19-28(39(5-2)6-3)26-35(33)43-37-30-23-20-29(40)25-27(30)18-21-34(36)37;2-1(3,4)5/h13-14,16-23,25-26H,4-12,15,24H2,1-3H3;(H,2,3,4,5)
• InChIKey: DWDBGBLRJZYBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-{2-[(decyloxy)carbonyl]phenyl}-3-(diethylamino)-8-hydroxy-5λ^4-oxatetraphen-5-ylium perchlorate
• IUPAC Traditional name: 12-{2-[(decyloxy)carbonyl]phenyl}-3-(diethylamino)-8-hydroxy-5λ^4-oxatetraphen-5-ylium perchlorate
• Synonyms: 7-[2-(Decyloxycarbonyl)-phenyl]-10-diethylamino-3-hydroxy-benzo[c]xanthylium perchlorate; Chromoionophore XIII; 7-[2-(癸氧基羰基)-苯基]-10-二乙胺基-3-羟基-苯并[c]呫吨鎓高氯酸盐; 生色离子载体 XIII

Database IDs

• CAS Number: 135656-96-1
• MDL Number: MFCD00799316
• PubChem SID: 162250863; 24858570
• PubChem CID: 16211960

CALCULATED PROPERTIES

• Acid pKa: 9.631395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 11.164808
• LogD (pH = 7.4): 11.162351
• Log P: 11.164877
• Molar Refractivity: 177.612 cm^3
• Polarizability: 72.69763 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (CHN)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C38H44ClNO8

DETAILS

Sigma Aldrich - 30722

General description
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Other Notes
Lipophilic pH indicator used to assay biogenic amines with optodes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH