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O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide

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Name

O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide

EINECS N/A
CAS No. 200132-54-3 Density N/A
PSA 22.12000 LogP 5.35910
Solubility N/A Melting Point 170 °C (dec.)(lit.)
Formula C37H37BrN2O Boiling Point N/A
Molecular Weight 605.618 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 200132-54-3 (O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide) Hazard Symbols
Synonyms

O(9)-Allyl-N-9-anthracenylcinchonidiniumbromide;O-Allyl-1-(anthracen-9-ylmethyl)cinchonidinium bromide;O-Allyl-N-[(9-anthracenyl)methyl]cinchonidium bromide;

Article Data 1

O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide Specification

The O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide with its cas register number is 200132-54-3. It also can be called as Cinchonanium,1-(9-anthracenylmethyl)-9-(2-propenyloxy)-, bromide, (8a,9R)- and the IUPAC Name about this chemical is 4-[[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide. It belongs to the following product categories, such as pharmacetical, Asymmetric Synthesis, Chiral Catalysts, Ligands, and Reagents, Phase Transfer Reaction and so on.

Physical properties about O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide are: (1)ACD/LogP: 3.89; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 3.89; (5)ACD/BCF (pH 5.5): 474.67; (6)ACD/BCF (pH 7.4): 530.97; (7)ACD/KOC (pH 5.5): 2775.52; (8)ACD/KOC (pH 7.4): 3104.69; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 22.12Å2.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [Br-].O(C\C=C)[C@H](c1c2ccccc2ncc1)[C@H]7[N+]6(Cc5c3ccccc3cc4ccccc45)C[C@H](\C=C)[C@@H](CC6)C7
(2)InChI: InChI=1/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
(3)InChIKey: QOWNPAUSLGATNL-OKZGYBITBB
(4)Std. 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
(5)Std. InChIKey: QOWNPAUSLGATNL-JNKXQCINSA-M

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