Quinapyramine Sulphate

Synopsis, Chemistry

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Also known as: 4-amino-6-((2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino)-1,2-dimethylquinolin-1-iumhydrogensulfate

Molecular Formula

C₁₇H₂₄N₆O₈S₂

Molecular Weight

504.5 g/mol

InChI Key

GHBZCGPOPVCUHF-UHFFFAOYSA-N

1 2D Structure

Quinapyramine Sulphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-N-(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)-1,2-dimethylquinolin-1-ium-4,6-diamine;hydrogen sulfate

2.1.2 InChI

InChI=1S/C17H20N6.2H2O4S/c1-10-7-14(18)13-9-12(5-6-15(13)22(10)3)20-16-8-11(2)23(4)17(19)21-16;2*1-5(2,3)4/h5-9,18H,1-4H3,(H2,19,20,21);2*(H2,1,2,3,4)

2.1.3 InChI Key

GHBZCGPOPVCUHF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C2C=C(C=CC2=[N+]1C)NC3=NC(=[N+](C(=C3)C)C)N)N.OS(=O)(=O)[O-].OS(=O)(=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4-amino-6-((2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino)-1,2-dimethylquinolin-1-iumhydrogensulfate

2.3 Create Date

2013-05-09

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₄N₆O₈S₂
Molecular Weight	504.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	2
Exact Mass	504.10970409 g/mol
Monoisotopic Mass	504.10970409 g/mol
Topological Polar Surface Area	256 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	481
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3