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CAS No.: | 77481-82-4 |
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Name: | N-BENZYLQUINIDINIUM CHLORIDE |
Molecular Structure: | |
Formula: | C27H31ClN2O2 |
Molecular Weight: | 451 |
Synonyms: | Cinchonanium,9-hydroxy-6'-methoxy-1-(phenylmethyl)-, chloride, (9S)- (9CI);1-Benzylquinidiniumchloride;N-Benzylquinidinium chloride; |
Safety: | 24/25 |
PSA: | 42.35000 |
LogP: | 1.85100 |
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The CAS register number of (3α,9S)-1-Benzyl-9-hydroxy-6'-methoxycinchonan-1-ium chloride is 77481-82-4. It also can be called as Cinchonanium,9-hydroxy-6'-methoxy-1-(phenylmethyl)-, chloride (1:1), (9S)- and the systematic name about this chemical is (3α,9S)-1-benzyl-6'-methoxycinchonan-1-ium-9-ol chloride. The molecular formula about this chemical is C27H31ClN2O2 and the molecular weight is 451. It belongs to the following product categories which include Alkaloids; Alkoxyquinolines; Ammonium Chlorides (Quaternary); Asymmetric Synthesis; Biochemistry; Chiral Phase-Transfer Catalysts; Quaternary Ammonium Compounds; Quinoline Alkaloids; Quinolines; Synthetic Organic Chemistry and so on.
Physical properties about (3α,9S)-1-Benzyl-9-hydroxy-6'-methoxycinchonan-1-ium chloride are: (1)#H bond acceptors: 4; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 7; (4)Polar Surface Area: 42.35Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].C=C[C@H]5C[N+]2(Cc1ccccc1)CC[C@H]5C[C@@H]2[C@@H](O)c3ccnc4ccc(cc34)OC
(2)InChI: InChI=1/C27H31N2O2.ClH/c1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25;/h3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3;1H/q+1;/p-1/t20-,21-,26+,27-,29?;/m0./s1
(3)InChIKey: JYDIJFKNXHPWBJ-LNUXCXFGBR
(4)Std. InChI: InChI=1S/C27H31N2O2.ClH/c1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25;/h3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3;1H/q+1;/p-1/t20-,21-,26+,27-,29?;/m0./s1
(5)Std. InChIKey: JYDIJFKNXHPWBJ-FBBRVDCYSA-M