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CID 29038462

PubChem CID
29038462
Structure
CID 29038462_small.png
Molecular Formula
Status
Non-live
Molecular Weight
252.37 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29038462.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-adamantyl-[(2S)-3-methoxy-2-methyl-3-oxopropyl]azanium

2.1.2 InChI

InChI=1S/C15H25NO2/c1-10(14(17)18-2)9-16-15-6-11-3-12(7-15)5-13(4-11)8-15/h10-13,16H,3-9H2,1-2H3/p+1/t10-,11?,12?,13?,15?/m0/s1

2.1.3 InChIKey

FBPCHYNRYWDGQP-OWWVKFPZSA-O

2.1.4 SMILES

C[C@@H](C[NH2+]C12CC3CC(C1)CC(C3)C2)C(=O)OC

2.2 Molecular Formula

C15H26NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
252.37 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
5
Property Name
Exact Mass
Property Value
252.196354072 g/mol
Property Name
Monoisotopic Mass
Property Value
252.196354072 g/mol
Property Name
Topological Polar Surface Area
Property Value
42.9 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
298
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