benzyldimethyl(2-phenoxyethyl)azanium 3-hydroxynaphthalene-2-carboxylate

• ChemBase ID: 130749
• Molecular Formular: C28H29NO4
• Molecular Mass: 443.53416
• Monoisotopic Mass: 443.20965841
• SMILES: C[N+](C)(CCOc1ccccc1)Cc1ccccc1.c1ccc2cc(c(cc2c1)C(=O)[O-])O
• Canonical SMILES: C[N+](Cc1ccccc1)(CCOc1ccccc1)C.[O-]C(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;/p-1
• InChIKey: PMPQCPQAHTXCDK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyldimethyl(2-phenoxyethyl)azanium 3-hydroxynaphthalene-2-carboxylate
• IUPAC Traditional name: bephenium hydroxynaphthoate 3-hydroxy-2-naphthoate; 3-hydroxy-2-naphthoate bephenium hydroxynaphthoate
• Synonyms: bephenium hydroxynaphthoate; Bephenium hydroxynaphthoate; 羟萘苄芬宁; 羟萘酸苄酚宁

Database IDs

• CAS Number: 3818-50-6
• EC Number: 223-306-8
• MDL Number: MFCD00078960
• PubChem SID: 162225027
• PubChem CID: 54678490

CALCULATED PROPERTIES

• Acid pKa: 18.333492
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.60364443
• LogD (pH = 7.4): -0.60364443
• Log P: -0.60364443
• Molar Refractivity: 91.0665 cm^3
• Polarizability: 31.315454 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Pharmacology Properties

• Target: Others

Product Information

• Grade: analytical standard
• Salt Data: hydroxynaphthoa