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CID 51390460

PubChem CID
51390460
Structure
CID 51390460_small.png
Molecular Formula
Status
Non-live
Molecular Weight
315.86 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51390460.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-di(propan-2-yl)azanium

2.1.2 InChI

InChI=1S/C15H27ClN4O/c1-9(2)20(10(3)4)8-11(5)17-15(21)14-13(16)12(6)19(7)18-14/h9-11H,8H2,1-7H3,(H,17,21)/p+1/t11-/m0/s1

2.1.3 InChIKey

SIXZDSDUQCUBSR-NSHDSACASA-O

2.1.4 SMILES

CC1=C(C(=NN1C)C(=O)N[C@@H](C)C[NH+](C(C)C)C(C)C)Cl

2.2 Molecular Formula

C15H28ClN4O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
315.86 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
315.1951642 g/mol
Property Name
Monoisotopic Mass
Property Value
315.1951642 g/mol
Property Name
Topological Polar Surface Area
Property Value
51.4 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
343
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