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CID 29798489

PubChem CID
29798489
Structure
CID 29798489_small.png
Molecular Formula
Status
Non-live
Molecular Weight
240.36 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29798489.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R)-1-(4-phenylphenyl)ethyl]-propan-2-ylazanium

2.1.2 InChI

InChI=1S/C17H21N/c1-13(2)18-14(3)15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-14,18H,1-3H3/p+1/t14-/m1/s1

2.1.3 InChIKey

CBDQMAFZDZNRNB-CQSZACIVSA-O

2.1.4 SMILES

C[C@H](C1=CC=C(C=C1)C2=CC=CC=C2)[NH2+]C(C)C

2.2 Molecular Formula

C17H22N+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
240.36 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
240.175224706 g/mol
Property Name
Monoisotopic Mass
Property Value
240.175224706 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.6 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
222
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