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158195-40-5 molecular structure
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(2S,4S,5R)-1-benzyl-5-ethenyl-2-[(R)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium bromide

ChemBase ID: 151331
Molecular Formular: C29H33BrN2O
Molecular Mass: 505.48912
Monoisotopic Mass: 504.17762569
SMILES and InChIs

SMILES:
C=CCO[C@H](c1ccnc2c1cccc2)[C@@H]1C[C@@H]2CC[N+]1(C[C@@H]2C=C)Cc1ccccc1.[Br-]
Canonical SMILES:
C=CCO[C@@H]([C@@H]1C[C@@H]2CC[N+]1(Cc1ccccc1)C[C@@H]2C=C)c1ccnc2c1cccc2.[Br-]
InChI:
InChI=1S/C29H33N2O.BrH/c1-3-18-32-29(26-14-16-30-27-13-9-8-12-25(26)27)28-19-24-15-17-31(28,21-23(24)4-2)20-22-10-6-5-7-11-22;/h3-14,16,23-24,28-29H,1-2,15,17-21H2;1H/q+1;/p-1/t23-,24-,28-,29+,31?;/m0./s1
InChIKey:
PMBXATROGBSNCU-PCOYAJJYSA-M

Cite this record

CBID:151331 http://www.chembase.cn/molecule-151331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S,5R)-1-benzyl-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-benzyl-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-benzylcinchonidinium bromide
O-烯丙基-N-苄基溴化金鸡纳碱
CAS Number
158195-40-5
MDL Number
MFCD06799017
PubChem SID
162245486
24873749
PubChem CID
16213750

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
514276 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213750 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5797478  LogD (pH = 7.4) 1.6072843 
Log P 1.607648  Molar Refractivity 142.6705 cm3
Polarizability 52.658928 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140-144 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]20/D -158°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C29H33BrN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 514276 external link
Other Notes
Contains varying amounts of O-allyl-N-benzylcinchonidinium chloride
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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