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CID 52456649

PubChem CID
52456649
Structure
CID 52456649_small.png
Molecular Formula
Status
Non-live
Molecular Weight
341.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52456649.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]ethyl-di(propan-2-yl)azanium

2.1.2 InChI

InChI=1S/C18H32N2O2S/c1-7-16(6)17-8-10-18(11-9-17)23(21,22)19-12-13-20(14(2)3)15(4)5/h8-11,14-16,19H,7,12-13H2,1-6H3/p+1/t16-/m0/s1

2.1.3 InChIKey

LEAUSQYKYGCUIG-INIZCTEOSA-O

2.1.4 SMILES

CC[C@H](C)C1=CC=C(C=C1)S(=O)(=O)NCC[NH+](C(C)C)C(C)C

2.2 Molecular Formula

C18H33N2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
341.5 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
341.22627447 g/mol
Property Name
Monoisotopic Mass
Property Value
341.22627447 g/mol
Property Name
Topological Polar Surface Area
Property Value
59 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
413
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