1-hydroxy-4-{[2-hydroxy-5-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenyl]methyl}naphthalene-2-carboxylic acid

• ChemBase ID: 177684
• Molecular Formular: C36H43NO6
• Molecular Mass: 585.72972
• Monoisotopic Mass: 585.3090381
• SMILES: c1c(c(ccc1C(CNCCCCCCOCCCCc1ccccc1)O)O)Cc1c2ccccc2c(c(c1)C(=O)O)O
• Canonical SMILES: OC(c1ccc(c(c1)Cc1cc(C(=O)O)c(c2c1cccc2)O)O)CNCCCCCCOCCCCc1ccccc1
• InChI: InChI=1S/C36H43NO6/c38-33-18-17-27(22-29(33)23-28-24-32(36(41)42)35(40)31-16-7-6-15-30(28)31)34(39)25-37-19-9-1-2-10-20-43-21-11-8-14-26-12-4-3-5-13-26/h3-7,12-13,15-18,22,24,34,37-40H,1-2,8-11,14,19-21,23,25H2,(H,41,42)
• InChIKey: RQBBDIIWJKBGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-4-{[2-hydroxy-5-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenyl]methyl}naphthalene-2-carboxylic acid
• IUPAC Traditional name: 1-hydroxy-4-{[2-hydroxy-5-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenyl]methyl}naphthalene-2-carboxylic acid
• Synonyms: 1-Hydroxy-4-(2-hydroxy-5-{1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl}benzyl)naphthalene-2-carboxylic Acid; Salmeterol Xinafoate Adduct ImpurityDISCONTINUED

Database IDs

• CAS Number: 1330076-52-2
• PubChem SID: 164233594
• PubChem CID: 69329656

CALCULATED PROPERTIES

• Acid pKa: 2.68047
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 5.532645
• LogD (pH = 7.4): 5.5274158
• Log P: 5.532859
• Molar Refractivity: 170.999 cm^3
• Polarizability: 67.19372 Å^3
• Polar Surface Area: 119.25 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - S090110

Salmeterol Xinafoate (S090100) impurity.