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4mepyox-ICCCCI

PubChem CID
168302274
Structure
4mepyox-ICCCCI_small.png
4mepyox-ICCCCI_3D_Structure.png
4mepyox-ICCCCI__Crystal_Structure.png
Molecular Formula
Synonyms
  • 4mepyox-ICCCCI
  • 1-4 Co-crystal
Molecular Weight
1144.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2023-06-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4mepyox-ICCCCI.png

1.2 3D Conformer

3D Conformer of Parent

1.3 Crystal Structures

COD Number
Associated Article
Goroff, Nancy S.; Curtis, Sean M.; Webb, Jeffrey A.; Fowler, Frank W.; Lauher, Joseph W.. Designed cocrystals based on the pyridine-iodoalkyne halogen bond.. Organic letters 2005;7(10):1891-1893. DOI: 10.1021/ol050184s
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Space group number
2
a
5.0225 Å
b
13.367 Å
c
16.614 Å
α
111.708 °
β
96.629 °
γ
90.382 °
Z
2
Z'
1
Residual factor
0.1370
Component
Component
2 x O=C(C(=O)NCc1ccncc1)NCc1ccncc1 (Ethanediamide, N,N'-bis(4-pyridinylmethyl)-)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N'-bis(pyridin-4-ylmethyl)oxamide;1,4-diiodobuta-1,3-diyne
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/2C14H14N4O2.2C4I2/c2*19-13(17-9-11-1-5-15-6-2-11)14(20)18-10-12-3-7-16-8-4-12;2*5-3-1-2-4-6/h2*1-8H,9-10H2,(H,17,19)(H,18,20);;
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CN=CC=C1CNC(=O)C(=O)NCC2=CC=NC=C2.C1=CN=CC=C1CNC(=O)C(=O)NCC2=CC=NC=C2.C(#CI)C#CI.C(#CI)C#CI
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C36H28I4N8O4
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
1144.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1143.8412 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1143.8412 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
168 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
52
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
415
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
4
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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