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2D Structure
Also known as: Schembl15168752, Dtxsid201026596
Molecular Formula
C26H35NO6S
Molecular Weight
489.6  g/mol
InChI Key
OFNFMAIFGLDTDC-UHFFFAOYSA-M

1 2D Structure

2D Structure

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 Weight 489.6 g/mol
Molecular Formula C26H35NO6S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass489.21850901 g/mol
Monoisotopic Mass489.21850901 g/mol
Topological Polar Surface Area112 Ų
Heavy Atom Count34
Formal Charge0
Complexity617
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2