An official website of the United States government

CID 42308111

PubChem CID
42308111
Structure
CID 42308111_small.png
Molecular Formula
Status
Non-live
Molecular Weight
279.42 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42308111.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-[[(2S)-2-azaniumyl-2-phenylacetyl]amino]-2-methylpropan-2-yl]-diethylazanium

2.1.2 InChI

InChI=1S/C16H27N3O/c1-5-19(6-2)16(3,4)12-18-15(20)14(17)13-10-8-7-9-11-13/h7-11,14H,5-6,12,17H2,1-4H3,(H,18,20)/p+2/t14-/m0/s1

2.1.3 InChIKey

JMMDDXBETWIGSH-AWEZNQCLSA-P

2.1.4 SMILES

CC[NH+](CC)C(C)(C)CNC(=O)[C@H](C1=CC=CC=C1)[NH3+]

2.2 Molecular Formula

C16H29N3O+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.42 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
279.231062557 g/mol
Property Name
Monoisotopic Mass
Property Value
279.231062557 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.2 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
294
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