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Chemistry

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Also known as: Amidochina, Amidochin, 8075-61-4, Cinchonan-9-ol, 6'-methoxy-, monohydrochloride, (8alpha,9r)-, mixt. with 3,7-dihydro-1,3,7-trimethyl-1h-purine-2,6-dione and 4-(dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3h-pyrazol-3-one

Molecular Formula

C₄₁H₅₂ClN₉O₅

Molecular Weight

786.4 g/mol

InChI Key

ODOPLLNPLYGBPQ-UHFFFAOYSA-N

1 2D Structure

Amidoquine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;1,3,7-trimethylpurine-2,6-dione;hydrochloride

2.1.2 InChI

InChI=1S/C20H24N2O2.C13H17N3O.C8H10N4O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;5-9H,1-4H3;4H,1-3H3;1H

2.1.3 InChI Key

ODOPLLNPLYGBPQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Amidochina

2. Amidochin

3. 8075-61-4

4. Cinchonan-9-ol, 6'-methoxy-, Monohydrochloride, (8alpha,9r)-, Mixt. With 3,7-dihydro-1,3,7-trimethyl-1h-purine-2,6-dione And 4-(dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3h-pyrazol-3-one

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₄₁H₅₂ClN₉O₅
Molecular Weight	786.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	785.3779935 g/mol
Monoisotopic Mass	785.3779935 g/mol
Topological Polar Surface Area	131 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4