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CID 40515467

PubChem CID
40515467
Structure
CID 40515467_small.png
Molecular Formula
Status
Non-live
Molecular Weight
220.33 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40515467.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-1-methoxypropan-2-yl]-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]azanium

2.1.2 InChI

InChI=1S/C14H21NO/c1-11(10-16-2)15-14-8-7-12-5-3-4-6-13(12)9-14/h3-6,11,14-15H,7-10H2,1-2H3/p+1/t11-,14-/m0/s1

2.1.3 InChIKey

XEHLEKKGXNMJQI-FZMZJTMJSA-O

2.1.4 SMILES

C[C@@H](COC)[NH2+][C@H]1CCC2=CC=CC=C2C1

2.2 Molecular Formula

C14H22NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
220.33 g/mol
Property Name
XLogP3
Property Value
2.7
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
4
Property Name
Exact Mass
Property Value
220.170139325 g/mol
Property Name
Monoisotopic Mass
Property Value
220.170139325 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
207
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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