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Spermine tris-2-NapG

PubChem CID
71719569
Structure
Spermine tris-2-NapG_small.png
Molecular Formula
Synonyms
  • Spermine tris-2-NapG
  • CHEMBL2347633
  • Spermine tris-2-Naphthylguanide
  • BDBM50431880
  • 3-(2-naphthyl)-1-[3-[[N-(2-naphthyl)carbamimidoyl]amino]propyl]-1-[4-[3-[[N-(2-naphthyl)carbamimidoyl]amino]propylamino]butyl]guanidine
Molecular Weight
706.9 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2013-09-23
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Spermine tris-2-NapG.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C43H50N10/c44-41(50-38-20-17-32-11-1-4-14-35(32)29-38)48-25-9-24-47-23-7-8-27-53(43(46)52-40-22-19-34-13-3-6-16-37(34)31-40)28-10-26-49-42(45)51-39-21-18-33-12-2-5-15-36(33)30-39/h1-6,11-22,29-31,47H,7-10,23-28H2,(H2,46,52)(H3,44,48,50)(H3,45,49,51)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC=C2C=C(C=CC2=C1)NC(=NCCCNCCCCN(CCCN=C(N)NC3=CC4=CC=CC=C4C=C3)C(=NC5=CC6=CC=CC=C6C=C5)N)N
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C43H50N10
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Pharos Ligand ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
706.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
6.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
19
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
706.42199164 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
706.42199164 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
154Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
53
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1160
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 2012.11.26)

5 Literature

5.1 Consolidated References

6 Interactions and Pathways

6.1 Chemical-Target Interactions

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEMBL Target Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. Drug Gene Interaction database (DGIdb)
    LICENSE
    The data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.
    http://www.dgidb.org/downloads
  3. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    3-(2-naphthyl)-1-[3-[[N-(2-naphthyl)carbamimidoyl]amino]propyl]-1-[4-[3-[[N-(2-naphthyl)carbamimidoyl]amino]propylamino]butyl]guanidine
    https://pharos.nih.gov/ligands/UJ328AZCTK79
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS