1-(anthracen-9-ylmethyl)-5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride

• ChemBase ID: 151292
• Molecular Formular: C34H33ClN2O
• Molecular Mass: 521.09162
• Monoisotopic Mass: 520.22814137
• SMILES: C=CC1C[N+]2(CCC1CC2C(c1ccnc2c1cccc2)O)Cc1c2ccccc2cc2c1cccc2.[Cl-]
• Canonical SMILES: C=CC1C[N+]2(CCC1CC2C(c1ccnc2c1cccc2)O)Cc1c2ccccc2cc2c1cccc2.[Cl-]
• InChI: InChI=1S/C34H33N2O.ClH/c1-2-23-21-36(22-31-27-11-5-3-9-25(27)19-26-10-4-6-12-28(26)31)18-16-24(23)20-33(36)34(37)30-15-17-35-32-14-8-7-13-29(30)32;/h2-15,17,19,23-24,33-34,37H,1,16,18,20-22H2;1H/q+1;/p-1
• InChIKey: PICKZKQBJJCSSV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(anthracen-9-ylmethyl)-5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride
• IUPAC Traditional name: 1-(anthracen-9-ylmethyl)-5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride
• Synonyms: N-(9-Anthracenylmethyl)cinchonindinium chloride; N-(9-蒽甲基)氯化辛克宁

Database IDs

• CAS Number: 199588-80-2
• MDL Number: MFCD02093681
• PubChem SID: 162245448
• PubChem CID: 21940576

CALCULATED PROPERTIES

• Acid pKa: 12.609213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1842823
• LogD (pH = 7.4): 2.211912
• Log P: 2.2122252
• Molar Refractivity: 161.657 cm^3
• Polarizability: 62.51264 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 158-161 °C(lit.)

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: 85%
• Empirical Formula (Hill Notation): C34H33ClN2O

DETAILS

Sigma Aldrich - 515701

Packaging
5, 25 g in glass bottle