5-(hydroxymethyl)-2-methyl-4-[(E)-N-[4-(pentyloxy)phenyl]carboximidoyl]pyridin-3-ol hydrochloride

• ChemBase ID: 183571
• Molecular Formular: C19H25ClN2O3
• Molecular Mass: 364.8664
• Monoisotopic Mass: 364.15537035
• SMILES: c1(/C=N/c2ccc(cc2)OCCCCC)c(c(ncc1CO)C)O.Cl
• Canonical SMILES: CCCCCOc1ccc(cc1)/N=C/c1c(CO)cnc(c1O)C.Cl
• InChI: InChI=1S/C19H24N2O3.ClH/c1-3-4-5-10-24-17-8-6-16(7-9-17)21-12-18-15(13-22)11-20-14(2)19(18)23;/h6-9,11-12,22-23H,3-5,10,13H2,1-2H3;1H/b21-12+
• InChIKey: NRQHUXVLDVKPGN-BFVDCFMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-methyl-4-[(E)-N-[4-(pentyloxy)phenyl]carboximidoyl]pyridin-3-ol hydrochloride
• IUPAC Traditional name: 5-(hydroxymethyl)-2-methyl-4-[(E)-N-[4-(pentyloxy)phenyl]carboximidoyl]pyridin-3-ol hydrochloride

Database IDs

• PubChem SID: 164239481
• PubChem CID: 52993316

CALCULATED PROPERTIES

• Acid pKa: 8.402409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0366883
• LogD (pH = 7.4): 3.2552986
• Log P: 3.3010857
• Molar Refractivity: 97.5568 cm^3
• Polarizability: 36.27154 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Chain/King Tautomers in DMSO
• Classification: Rare Derivatives of Natural Compounds