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CID 53450414

PubChem CID
53450414
Structure
CID 53450414_small.png
Molecular Formula
Status
Non-live
Molecular Weight
322.5 g/mol
Dates
  • Create:
    2011-10-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53450414.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl-(furan-2-ylmethyl)azanium

2.1.2 InChI

InChI=1S/C20H35NO2/c1-5-19(4)16-20(11-14-23-19,9-8-17(2)3)10-12-21-15-18-7-6-13-22-18/h6-7,13,17,21H,5,8-12,14-16H2,1-4H3/p+1

2.1.3 InChIKey

VHLPQWRVCDNNDT-UHFFFAOYSA-O

2.1.4 SMILES

CCC1(CC(CCO1)(CCC(C)C)CC[NH2+]CC2=CC=CO2)C

2.2 Molecular Formula

C20H36NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
322.5 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
322.274604391 g/mol
Property Name
Monoisotopic Mass
Property Value
322.274604391 g/mol
Property Name
Topological Polar Surface Area
Property Value
39 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
347
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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