(5R)-2-ethyl-1-[(7-{[(2S)-5-ethyl-2-[(R)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium-1-yl]methyl}naphthalen-2-yl)methyl]-5-[(S)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium dibromide

• ChemBase ID: 157401
• Molecular Formular: C56H66Br2N4O2
• Molecular Mass: 986.95684
• Monoisotopic Mass: 984.35525137
• SMILES: CCC1CC2CC[N+]1(C[C@@H]2[C@@H](c1ccnc2c1cccc2)OCC=C)Cc1ccc2ccc(cc2c1)C[N+]12CCC(C[C@H]1[C@@H](c1ccnc3c1cccc3)OCC=C)C(C2)CC.[Br-].[Br-]
• Canonical SMILES: C=CCO[C@H](c1ccnc2c1cccc2)[C@H]1C[N+]2(CCC1CC2CC)Cc1ccc2c(c1)cc(cc2)C[N+]12CCC(C(C1)CC)C[C@H]2[C@@H](c1ccnc2c1cccc2)OCC=C.[Br-].[Br-]
• InChI: InChI=1S/C56H66N4O2.2BrH/c1-5-29-61-55(49-21-25-57-52-15-11-9-13-47(49)52)51-38-59(27-24-44(51)33-46(59)8-4)35-39-17-19-42-20-18-40(32-45(42)31-39)36-60-28-23-43(41(7-3)37-60)34-54(60)56(62-30-6-2)50-22-26-58-53-16-12-10-14-48(50)53;;/h5-6,9-22,25-26,31-32,41,43-44,46,51,54-56H,1-2,7-8,23-24,27-30,33-38H2,3-4H3;2*1H/q+2;;/p-2/t41?,43?,44?,46?,51-,54-,55+,56+,59?,60?;;/m0../s1
• InChIKey: PVXLWPBDPGEORT-QWCZBFEUSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-2-ethyl-1-[(7-{[(2S)-5-ethyl-2-[(R)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium-1-yl]methyl}naphthalen-2-yl)methyl]-5-[(S)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium dibromide
• IUPAC Traditional name: (5R)-2-ethyl-1-[(7-{[(2S)-5-ethyl-2-[(R)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium-1-yl]methyl}naphthalen-2-yl)methyl]-5-[(S)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium dibromide
• Synonyms: O,O′-Diallyl-N,N′-(2,7-naphthalenediyldimethyl)bis(hydrocinchonidinium) dibromide; O,O′-二烯丙基-N,N′-(2,7-萘二基二甲基)双氢金鸡纳碱溴化物

Database IDs

• CAS Number: 480427-57-4
• PubChem SID: 24845929; 162251538
• PubChem CID: 16211097

CALCULATED PROPERTIES

• Acid pKa: 18.579454
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5124984
• LogD (pH = 7.4): 2.5685046
• Log P: 2.5692449
• Molar Refractivity: 275.8542 cm^3
• Polarizability: 102.99039 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -225±5°, c = 0.62 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C56H66Br2N4O2