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CID 39367304

PubChem CID
39367304
Structure
CID 39367304_small.png
Molecular Formula
Status
Non-live
Molecular Weight
269.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39367304.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4-methylphenyl)methyl-[(1R)-1-phenylethyl]amino]ethylazanium

2.1.2 InChI

InChI=1S/C18H24N2/c1-15-8-10-17(11-9-15)14-20(13-12-19)16(2)18-6-4-3-5-7-18/h3-11,16H,12-14,19H2,1-2H3/p+1/t16-/m1/s1

2.1.3 InChIKey

GSTZRTBWPBRUTK-MRXNPFEDSA-O

2.1.4 SMILES

CC1=CC=C(C=C1)CN(CC[NH3+])[C@H](C)C2=CC=CC=C2

2.2 Molecular Formula

C18H25N2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
269.4 g/mol
Property Name
XLogP3-AA
Property Value
3.1
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
6
Property Name
Exact Mass
Property Value
269.201773806 g/mol
Property Name
Monoisotopic Mass
Property Value
269.201773806 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
252
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