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549-60-0

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Basic Information
CAS No.: 549-60-0
Name: QUININE PHOSPHATE
Molecular Structure:
Molecular Structure of 549-60-0 (QUININE PHOSPHATE)
Formula: C60H78N6O14P2
Molecular Weight: 1169.2406
Synonyms: (S)-[(4R,5R)-5-Ethenyl-1-azabicyclo[2.2.2]oct-7-yl]-(6-methoxyquinolin-4-yl)methanol; phosphoric acid;
EINECS: 208-973-5
Boiling Point: 495.9 °C at 760 mmHg
Flash Point: 253.7 °C
PSA: 133.16000
LogP: 2.18250
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Specification

The Triquinine bis(phosphate), with the CAS registry number of 549-60-0, is also known as (3α, 4β, 8ξ, 9S)-6'-Methoxycinchonan-9-ol phosphate (3:2) (salt). This chemical's molecular formula is C60H78N6O14P2 and molecular weight is 1169.2406. What's more, its IUPAC name is (S)-[(4R, 5S)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol; phosphoric acid.

Physical properties about Triquinine bis(phosphate) are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.48; (7)ACD/KOC (pH 5.5): 1.45; (8)ACD/KOC (pH 7.4): 25.45; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 34.59 Å2; (13)Flash Point: 253.7 °C; (14)Enthalpy of Vaporization: 80.41 kJ/mol; (15)Boiling Point: 495.9 °C at 760 mmHg; (16)Vapour Pressure: 1.19E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=P(O)(O)O.O=P(O)(O)O.O(c4cc1c(nccc1[C@H](O)C2N3CC[C@H](C2)[C@H](\C=C)C3)cc4)C.O(c4cc1c(nccc1[C@H](O)C2N3CC[C@H](C2)[C@H](\C=C)C3)cc4)C.O(c4cc1c(nccc1[C@H](O)C2N3CC[C@H](C2)[C@H](/C=C)C3)cc4)C
(2) InChI: InChI=1/3C20H24N2O2.2H3O4P/c3*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;2*1-5(2,3)4/h3*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*(H3,1,2,3,4)/t3*13-,14-,19?,20+;;/m111../s1
(3) InChIKey: JGWCVXDJEMKYEA-YDLDJBKDBP