An official website of the United States government

CID 25495740

PubChem CID
25495740
Structure
CID 25495740_small.png
Molecular Formula
Status
Non-live
Molecular Weight
481.6 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25495740.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-4-ium-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione

2.1.2 InChI

InChI=1S/C25H32N6O4/c1-18-5-7-19(8-6-18)22-26-20(35-28-22)17-29-13-15-30(16-14-29)21(32)9-12-31-23(33)25(27-24(31)34)10-3-2-4-11-25/h5-8H,2-4,9-17H2,1H3,(H,27,34)/p+1

2.1.3 InChIKey

QIJDMCXIXSYJKR-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC=C(C=C1)C2=NOC(=N2)C[NH+]3CCN(CC3)C(=O)CCN4C(=O)C5(CCCCC5)NC4=O

2.2 Molecular Formula

C25H33N6O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
481.6 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
481.25632856 g/mol
Property Name
Monoisotopic Mass
Property Value
481.25632856 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
787
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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