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Pyrido[1,2-b]isoquinolin-5-ium perchlorate

PubChem CID
15186200
Structure
Pyrido[1,2-b]isoquinolin-5-ium perchlorate_small.png
Pyrido[1,2-b]isoquinolin-5-ium perchlorate_3D_Structure.png
Molecular Formula
Synonyms
  • 18507-95-4
  • NSC 153621
  • Pyrido[1,2-b]isoquinolin-5-ium perchlorate
  • SCHEMBL8888252
  • benzo[b]quinolizinium perchlorate
Molecular Weight
279.67 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Pyrido[1,2-b]isoquinolin-5-ium perchlorate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzo[b]quinolizin-5-ium;perchlorate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C13H10N.ClHO4/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2-1(3,4)5/h1-10H;(H,2,3,4,5)/q+1;/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

VAOIZLVZCRHHDL-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC=C2C=[N+]3C=CC=CC3=CC2=C1.[O-]Cl(=O)(=O)=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H10ClNO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 NSC Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.67 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
279.0298355 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
279.0298355 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
78.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
297
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

6.3 Chemical Co-Occurrences in Patents

6.4 Chemical-Disease Co-Occurrences in Patents

6.5 Chemical-Gene Co-Occurrences in Patents

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChemIDplus

9 Information Sources

CONTENTS