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CID 28578641

PubChem CID
28578641
Structure
CID 28578641_small.png
Molecular Formula
Status
Non-live
Molecular Weight
278.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28578641.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl-[(4R)-4-(3-phenylpropylazaniumyl)pentyl]azanium

2.1.2 InChI

InChI=1S/C18H32N2/c1-4-20(5-2)16-10-11-17(3)19-15-9-14-18-12-7-6-8-13-18/h6-8,12-13,17,19H,4-5,9-11,14-16H2,1-3H3/p+2/t17-/m1/s1

2.1.3 InChIKey

WUEKVAYRSLWZGB-QGZVFWFLSA-P

2.1.4 SMILES

CC[NH+](CC)CCC[C@@H](C)[NH2+]CCCC1=CC=CC=C1

2.2 Molecular Formula

C18H34N2+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
278.5 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
278.272199093 g/mol
Property Name
Monoisotopic Mass
Property Value
278.272199093 g/mol
Property Name
Topological Polar Surface Area
Property Value
21.1 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
207
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