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CID 28982923

PubChem CID
28982923
Structure
CID 28982923_small.png
Molecular Formula
Status
Non-live
Molecular Weight
279.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28982923.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-2-amino-2-(3-methoxyphenyl)ethyl]-dibutylazanium

2.1.2 InChI

InChI=1S/C17H30N2O/c1-4-6-11-19(12-7-5-2)14-17(18)15-9-8-10-16(13-15)20-3/h8-10,13,17H,4-7,11-12,14,18H2,1-3H3/p+1/t17-/m1/s1

2.1.3 InChIKey

UHZUGCRTXVKRMS-QGZVFWFLSA-O

2.1.4 SMILES

CCCC[NH+](CCCC)C[C@H](C1=CC(=CC=C1)OC)N

2.2 Molecular Formula

C17H31N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.4 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
279.243638617 g/mol
Property Name
Monoisotopic Mass
Property Value
279.243638617 g/mol
Property Name
Topological Polar Surface Area
Property Value
39.7 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
227
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