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(4-Ethoxyphenyl)-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium;perchlorate

PubChem CID
16241348
Structure
(4-Ethoxyphenyl)-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium;perchlorate_small.png
(4-Ethoxyphenyl)-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium;perchlorate_3D_Structure.png
Molecular Formula
Synonyms
AKOS001054949
Molecular Weight
485.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-07-30
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(4-Ethoxyphenyl)-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium;perchlorate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-ethoxyphenyl)-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium;perchlorate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C25H23NO3.ClHO4/c1-4-28-21-12-8-19(9-13-21)26-23-16-25(18-6-10-20(27-3)11-7-18)29-24-14-5-17(2)15-22(23)24;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

REOKUZXCZNNUAL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCOC1=CC=C(C=C1)[NH+]=C2C=C(OC3=C2C=C(C=C3)C)C4=CC=C(C=C4)OC.[O-]Cl(=O)(=O)=O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C25H24ClNO7
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
485.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
485.1241298 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
485.1241298 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
116Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
681
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)

5 Chemical Vendors

6 Information Sources

CONTENTS