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CID 29042250

PubChem CID
29042250
Structure
CID 29042250_small.png
Molecular Formula
Status
Non-live
Molecular Weight
260.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29042250.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-(2-phenylethyl)azanium

2.1.2 InChI

InChI=1S/C18H29N/c1-14(2)17-10-9-15(3)13-18(17)19-12-11-16-7-5-4-6-8-16/h4-8,14-15,17-19H,9-13H2,1-3H3/p+1/t15-,17-,18+/m1/s1

2.1.3 InChIKey

BDPBHIRWAUFVTP-NXHRZFHOSA-O

2.1.4 SMILES

C[C@@H]1CC[C@@H]([C@H](C1)[NH2+]CCC2=CC=CC=C2)C(C)C

2.2 Molecular Formula

C18H30N+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
260.4 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
260.237824961 g/mol
Property Name
Monoisotopic Mass
Property Value
260.237824961 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.6 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
242
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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