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CID 51977746

PubChem CID
51977746
Structure
CID 51977746_small.png
Molecular Formula
Status
Non-live
Molecular Weight
308.9 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51977746.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[(2R)-butan-2-yl]-6-chlorobenzimidazol-1-yl]ethyl-diethylazanium

2.1.2 InChI

InChI=1S/C17H26ClN3/c1-5-13(4)17-19-15-9-8-14(18)12-16(15)21(17)11-10-20(6-2)7-3/h8-9,12-13H,5-7,10-11H2,1-4H3/p+1/t13-/m1/s1

2.1.3 InChIKey

FCFLOHGYDVLEKP-CYBMUJFWSA-O

2.1.4 SMILES

CC[C@@H](C)C1=NC2=C(N1CC[NH+](CC)CC)C=C(C=C2)Cl

2.2 Molecular Formula

C17H27ClN3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
308.9 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
308.1893506 g/mol
Property Name
Monoisotopic Mass
Property Value
308.1893506 g/mol
Property Name
Topological Polar Surface Area
Property Value
22.3 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
308
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