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CID 25344999

PubChem CID
25344999
Structure
CID 25344999_small.png
Molecular Formula
Status
Non-live
Molecular Weight
377.5 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25344999.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

di(propan-2-yl)-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]ethyl]azanium

2.1.2 InChI

InChI=1S/C23H28N4O/c1-16(2)27(17(3)4)14-13-25-23(28)20-15-22(18-9-11-24-12-10-18)26-21-8-6-5-7-19(20)21/h5-12,15-17H,13-14H2,1-4H3,(H,25,28)/p+1

2.1.3 InChIKey

VVJKDNBLMKSNHF-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)[NH+](CCNC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=NC=C3)C(C)C

2.2 Molecular Formula

C23H29N4O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
377.5 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
377.23413656 g/mol
Property Name
Monoisotopic Mass
Property Value
377.23413656 g/mol
Property Name
Topological Polar Surface Area
Property Value
59.3 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
481
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