Glycopyrrolate Tosylate

Synopsis, Chemistry

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Also known as: Schembl15168752, Dtxsid201026596

Molecular Formula

C₂₆H₃₅NO₆S

Molecular Weight

489.6 g/mol

InChI Key

OFNFMAIFGLDTDC-UHFFFAOYSA-M

1 2D Structure

Glycopyrrolate Tosylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;4-methylbenzenesulfonate

2.1.2 InChI

InChI=1S/C19H28NO3.C7H8O3S/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

2.1.3 InChI Key

OFNFMAIFGLDTDC-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl15168752

2. Dtxsid201026596

2.3 Create Date

2008-02-11

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₅NO₆S
Molecular Weight	489.6 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	489.21850901 g/mol
Monoisotopic Mass	489.21850901 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	617
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2