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CID 29007467

PubChem CID
29007467
Structure
CID 29007467_small.png
Molecular Formula
Status
Non-live
Molecular Weight
270.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29007467.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-cyclohexyloxypropyl-[(2S)-octan-2-yl]azanium

2.1.2 InChI

InChI=1S/C17H35NO/c1-3-4-5-7-11-16(2)18-14-10-15-19-17-12-8-6-9-13-17/h16-18H,3-15H2,1-2H3/p+1/t16-/m0/s1

2.1.3 InChIKey

JCRIJWVCGMTAAA-INIZCTEOSA-O

2.1.4 SMILES

CCCCCC[C@H](C)[NH2+]CCCOC1CCCCC1

2.2 Molecular Formula

C17H36NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
270.5 g/mol
Property Name
XLogP3-AA
Property Value
5.1
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
11
Property Name
Exact Mass
Property Value
270.279689772 g/mol
Property Name
Monoisotopic Mass
Property Value
270.279689772 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
190
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