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CID 29080843

PubChem CID
29080843
Structure
CID 29080843_small.png
Molecular Formula
Status
Non-live
Molecular Weight
346.3 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29080843.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-1-benzyl-N-(4-bromo-2-methylphenyl)pyrrolidin-1-ium-3-amine

2.1.2 InChI

InChI=1S/C18H21BrN2/c1-14-11-16(19)7-8-18(14)20-17-9-10-21(13-17)12-15-5-3-2-4-6-15/h2-8,11,17,20H,9-10,12-13H2,1H3/p+1/t17-/m1/s1

2.1.3 InChIKey

LTGBLCNDAMIVII-QGZVFWFLSA-O

2.1.4 SMILES

CC1=C(C=CC(=C1)Br)N[C@@H]2CC[NH+](C2)CC3=CC=CC=C3

2.2 Molecular Formula

C18H22BrN2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
346.3 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
345.09664 g/mol
Property Name
Monoisotopic Mass
Property Value
345.09664 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.5 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
316
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS