An official website of the United States government

CID 42485461

PubChem CID
42485461
Structure
CID 42485461_small.png
Molecular Formula
Status
Non-live
Molecular Weight
347.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42485461.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclopentyl-[[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl]azanium

2.1.2 InChI

InChI=1S/C23H26N2O/c1-16-7-8-18-14-19(15-24-20-5-3-4-6-20)23(25-22(18)13-16)17-9-11-21(26-2)12-10-17/h7-14,20,24H,3-6,15H2,1-2H3/p+1

2.1.3 InChIKey

UTXZSABMLAWCLR-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC2=NC(=C(C=C2C=C1)C[NH2+]C3CCCC3)C4=CC=C(C=C4)OC

2.2 Molecular Formula

C23H27N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
347.5 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
347.212338489 g/mol
Property Name
Monoisotopic Mass
Property Value
347.212338489 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.7 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
428
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