Flutropium bromide

Synopsis, Chemistry

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Also known as: Schembl1649371, Akos025402032, Ac-3448

Molecular Formula

C₂₄H₂₉BrFNO₃

Molecular Weight

478.4 g/mol

InChI Key

FNUZASGZEHGWQM-VASKBONBSA-M

1 2D Structure

Flutropium bromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;bromide

2.1.2 InChI

InChI=1S/C24H29FNO3.BrH/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,20-22,28H,12-17H2,1H3;1H/q+1;/p-1/t20-,21-,22?,26?;/m1./s1

2.1.3 InChI Key

FNUZASGZEHGWQM-VASKBONBSA-M

2.1.4 Canonical SMILES

C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF.[Br-]

2.1.5 Isomeric SMILES

C[N+]1([C@@H]2CC[C@@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF.[Br-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl1649371

2. Akos025402032

3. Ac-3448

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₉BrFNO₃
Molecular Weight	478.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	477.13148 g/mol
Monoisotopic Mass	477.13148 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	539
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2