An official website of the United States government

CID 51418582

PubChem CID
51418582
Structure
CID 51418582_small.png
Molecular Formula
Status
Non-live
Molecular Weight
290.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51418582.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R,5S)-3,5-dimethyl-1-adamantyl]-[(3-methylthiophen-2-yl)methyl]azanium

2.1.2 InChI

InChI=1S/C18H27NS/c1-13-4-5-20-15(13)9-19-18-8-14-6-16(2,11-18)10-17(3,7-14)12-18/h4-5,14,19H,6-12H2,1-3H3/p+1/t14?,16-,17+,18?

2.1.3 InChIKey

RPYBAZGGOQDTSO-JGAFYBCUSA-O

2.1.4 SMILES

CC1=C(SC=C1)C[NH2+]C23CC4C[C@@](C2)(C[C@](C4)(C3)C)C

2.2 Molecular Formula

C18H28NS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
290.5 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
1
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
290.19424607 g/mol
Property Name
Monoisotopic Mass
Property Value
290.19424607 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
388
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