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CID 40470956

PubChem CID
40470956
Structure
CID 40470956_small.png
Molecular Formula
Status
Non-live
Molecular Weight
278.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40470956.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-1-(2-methoxyphenyl)propan-2-yl]-[2-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethyl]azanium

2.1.2 InChI

InChI=1S/C17H28N2O/c1-14(13-15-7-4-5-9-17(15)20-3)18-11-10-16-8-6-12-19(16)2/h4-5,7,9,14,16,18H,6,8,10-13H2,1-3H3/p+2/t14-,16+/m1/s1

2.1.3 InChIKey

XTNDQECBOQUYKJ-ZBFHGGJFSA-P

2.1.4 SMILES

C[C@H](CC1=CC=CC=C1OC)[NH2+]CC[C@@H]2CCC[NH+]2C

2.2 Molecular Formula

C17H30N2O+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
278.4 g/mol
Property Name
XLogP3-AA
Property Value
3.1
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
7
Property Name
Exact Mass
Property Value
278.235813585 g/mol
Property Name
Monoisotopic Mass
Property Value
278.235813585 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.3 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
272
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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