(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-[(R)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium bromide

• ChemBase ID: 145823
• Molecular Formular: C37H37BrN2O
• Molecular Mass: 605.60648
• Monoisotopic Mass: 604.20892581
• SMILES: C=CCO[C@H](c1ccnc2c1cccc2)[C@@H]1C[C@@H]2CC[N+]1(C[C@@H]2C=C)Cc1c2ccccc2cc2c1cccc2.[Br-]
• Canonical SMILES: C=CCO[C@@H]([C@@H]1C[C@@H]2CC[N+]1(C[C@@H]2C=C)Cc1c2ccccc2cc2c1cccc2)c1ccnc2c1cccc2.[Br-]
• InChI: InChI=1S/C37H37N2O.BrH/c1-3-21-40-37(33-17-19-38-35-16-10-9-15-32(33)35)36-23-27-18-20-39(36,24-26(27)4-2)25-34-30-13-7-5-11-28(30)22-29-12-6-8-14-31(29)34;/h3-17,19,22,26-27,36-37H,1-2,18,20-21,23-25H2;1H/q+1;/p-1/t26-,27-,36-,37+,39?;/m0./s1
• InChIKey: QOWNPAUSLGATNL-JNKXQCINSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-[(R)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium bromide
• IUPAC Traditional name: (2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-[(R)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium bromide
• Synonyms: O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide; O-烯丙基-N-(9-蒽甲基)溴化金鸡纳碱

Database IDs

• CAS Number: 200132-54-3
• MDL Number: MFCD01632446
• PubChem SID: 24873293; 162240025
• PubChem CID: 10886583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5587013
• LogD (pH = 7.4): 3.586238
• Log P: 3.5866015
• Molar Refractivity: 175.5709 cm^3
• Polarizability: 67.90484 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 170 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -345±30°, c = 0.45 in chloroform

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: 90%
• Empirical Formula (Hill Notation): C37H37BrN2O

DETAILS

Sigma Aldrich - 499617

Packaging
1, 5 g in glass bottle