octadecyl 2-{2-[4-(dipropylamino)phenyl]diazen-1-yl}benzoate

• ChemBase ID: 158282
• Molecular Formular: C37H59N3O2
• Molecular Mass: 577.88326
• Monoisotopic Mass: 577.46072814
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1/N=N/c1ccc(cc1)N(CCC)CCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1/N=N/c1ccc(cc1)N(CCC)CCC
• InChI: InChI=1S/C37H59N3O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-42-37(41)35-24-21-22-25-36(35)39-38-33-26-28-34(29-27-33)40(30-5-2)31-6-3/h21-22,24-29H,4-20,23,30-32H2,1-3H3
• InChIKey: YXEYOKDHPZUPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl 2-{2-[4-(dipropylamino)phenyl]diazen-1-yl}benzoate
• IUPAC Traditional name: octadecyl 2-{2-[4-(dipropylamino)phenyl]diazen-1-yl}benzoate
• Synonyms: ETH 2418; Propyl red octadecyl ester; Octadecyl 2-(4-dipropylaminophenylazo)benzoate; 十八烷基2-(4-二丙基氨基苯偶氮)苯甲酸酯

Database IDs

• CAS Number: 204581-67-9
• PubChem SID: 162252418
• PubChem CID: 57375592

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 13.724127
• LogD (pH = 7.4): 13.796181
• Log P: 13.797181
• Molar Refractivity: 183.6637 cm^3
• Polarizability: 69.53225 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C37H59N3O2

DETAILS

Sigma Aldrich - 17384

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH