CAS No.200132-54-3,O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	200132-54-3
Name:	O-Allyl-N-(9-anthracenylmethyl)cinchonidinium bromide
Article Data:	1

Formula:	C₃₇H₃₇BrN₂O
Molecular Weight:	605.618
Synonyms:	O(9)-Allyl-N-9-anthracenylcinchonidiniumbromide;O-Allyl-1-(anthracen-9-ylmethyl)cinchonidinium bromide;O-Allyl-N-[(9-anthracenyl)methyl]cinchonidium bromide;
Melting Point:	170 °C (dec.)(lit.)
Hazard Symbols:
Risk Codes:	36/37/38
Safety:	26-36
PSA:	22.12000
LogP:	5.35910

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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