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CID 29034128

PubChem CID
29034128
Structure
CID 29034128_small.png
Molecular Formula
Status
Non-live
Molecular Weight
269.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29034128.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-2-(N-ethyl-2-methylanilino)-2-(2-methylphenyl)ethyl]azanium

2.1.2 InChI

InChI=1S/C18H24N2/c1-4-20(17-12-8-6-10-15(17)3)18(13-19)16-11-7-5-9-14(16)2/h5-12,18H,4,13,19H2,1-3H3/p+1/t18-/m1/s1

2.1.3 InChIKey

SVPFUFPKLNLMAH-GOSISDBHSA-O

2.1.4 SMILES

CCN(C1=CC=CC=C1C)[C@H](C[NH3+])C2=CC=CC=C2C

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
3.7
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
5
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
279
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