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CID 51928451

PubChem CID
51928451
Structure
CID 51928451_small.png
Molecular Formula
Status
Non-live
Molecular Weight
419.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51928451.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-(4-ethylpiperazin-4-ium-1-yl)-2-methylphenyl]-6-methoxy-2-methylquinoline-3-carboxamide

2.1.2 InChI

InChI=1S/C25H30N4O2/c1-5-28-10-12-29(13-11-28)20-6-8-23(17(2)14-20)27-25(30)22-16-19-15-21(31-4)7-9-24(19)26-18(22)3/h6-9,14-16H,5,10-13H2,1-4H3,(H,27,30)/p+1

2.1.3 InChIKey

ODTYQQWZKMAWQK-UHFFFAOYSA-O

2.1.4 SMILES

CC[NH+]1CCN(CC1)C2=CC(=C(C=C2)NC(=O)C3=C(N=C4C=CC(=CC4=C3)OC)C)C

2.2 Molecular Formula

C25H31N4O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
419.5 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
419.24470124 g/mol
Property Name
Monoisotopic Mass
Property Value
419.24470124 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.9 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
594
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