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1-{3-[Hydroxy-(2-methoxy-3-tetradecyloxy-phenoxy)-phosphoryloxy]-benzyl}-isoquinolinium

PubChem CID
44290665
Structure
1-{3-[Hydroxy-(2-methoxy-3-tetradecyloxy-phenoxy)-phosphoryloxy]-benzyl}-isoquinolinium_small.png
Molecular Formula
Synonyms
  • CHEMBL47843
  • BDBM50006059
  • 1-{3-[Hydroxy-(2-methoxy-3-tetradecyloxy-phenoxy)-phosphoryloxy]-benzyl}-isoquinolinium
Molecular Weight
633.8 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-11-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-{3-[Hydroxy-(2-methoxy-3-tetradecyloxy-phenoxy)-phosphoryloxy]-benzyl}-isoquinolinium.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(isoquinolin-2-ium-1-ylmethyl)phenyl] (2-methoxy-3-tetradecoxyphenyl) phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C37H48NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-16-27-42-35-23-18-24-36(37(35)41-2)44-45(39,40)43-32-21-17-19-30(28-32)29-34-33-22-15-14-20-31(33)25-26-38-34/h14-15,17-26,28H,3-13,16,27,29H2,1-2H3,(H,39,40)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

WKDRNALSFASKHG-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCCCCCCCCCCCCCOC1=C(C(=CC=C1)OP(=O)([O-])OC2=CC=CC(=C2)CC3=[NH+]C=CC4=CC=CC=C43)OC
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C37H48NO6P
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
633.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
11.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
21
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
633.32192525 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
633.32192525 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
91.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
45
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
822
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Information Sources

CONTENTS