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Ethyldimethylaminopropyl Carbodiimide - Compound Summary (CID 15908)

Carbodiimide cross-linking reagent.


Drug and Chemical Information: (Total:1)         

  Chemical Classification
Organic Chemicals
      Imines
            Carbodiimides
                  Ethyldimethylaminopropyl Carbodiimide


Safety and Toxicology

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature


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BioActivity Results:
Tested in BioAssays: All: 61   Inactive: 58
BioActivity Summary: This Compound   with Similar Compounds

AID: 1458 Source: NCGC
qHTS Assay for Enhancers of SMN2 Splice Variant Expression

AID: 1457 Source: NCGC
qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium

AID: 1452 Source: NCGC
qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase)

AID: 1422 Source: Emory University Molecular Libraries Screening Center
Inhibitors of the EP2 Prostaglandin E2 Receptor - Primary Screen

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Depositor-Supplied Synonyms: (Total: 32)
Display: Next 10 | All | Sort:
EDC polymer-bound
NCIStruc1_000086
NCIStruc2_000020
nchembio.2007.33-comp37
424331_ALDRICH
39391_FLUKA
NCI97064
NSC97064
EINECS 217-579-2
NCGC00014011


Properties Computed from Structure:
Molecular Weight155.24068 [g/mol]
Molecular FormulaC8H17N3
XLogP3-AA1.9
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count5
Exact Mass155.142248
MonoIsotopic Mass155.142248
Topological Polar Surface Area28
Heavy Atom Count11
Formal Charge0
Complexity134
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine
Canonical SMILES: CCN=C=NCCCN(C)C
InChI: InChI=1S/C8H17N3/c1-4-9-8-10-6-5-7-11(2)3/h4-7H2,1-3H3
InChIKey: LMDZBCPBFSXMTL-UHFFFAOYSA-N


Compound Information:
CID 15908   
Create Date: 2005-03-27


Similar Compounds: 30 Links
Similar Conformers: 22 Links    View Conformers


Substance Information:
Substances:
    All: 90 Links
    Same structure: 26 Links
    Mixture: 64 Links

Category: [for same structure substances]
Biological Properties: 5 Links
   ChemBank ( 3 )
SID 11446520 - External ID: NCI60_042168
SID 11457511 - External ID: NCIStruc1_000086
SID 11459428 - External ID: NCIStruc2_000020
   DiscoveryGate ( 1 )
SID 8161950 - External ID: 15908
   PDSP ( 1 )
SID 10321066 - External ID: nsc97064

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56288840 - External ID: 18864

Journal Publishers: 2 Links
   Nature Chemical Biology ( 1 )
   Thomson Pharma ( 1 )
SID 14891657 - External ID: 00303464

NIH Molecular Libraries: 3 Links
   Emory University Molecular Libraries Screening Center ( 1 )
SID 26651720 - External ID: NCI97064
   NCGC ( 2 )
SID 4253458 - External ID: NCGC00014011
SID 50108810 - External ID: NCGC00097120-01

Physical Properties: 4 Links
   ChemSynthesis ( 1 )
SID 56288840 - External ID: 18864
   NIST ( 2 )
SID 10347086 - External ID: 1816874513
SID 10347080 - External ID: 901755858
   NIST Chemistry WebBook ( 1 )
SID 10511870 - External ID: 3962188710

Substance Vendors: 11 Links
   ChemSpider ( 8 )   
   ChemSynthesis ( 1 )
SID 56288840 - External ID: 18864
   Sigma-Aldrich ( 2 )
SID 24864550 - External ID: 39391_FLUKA
SID 24866566 - External ID: 424331_ALDRICH

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 6066606 - External ID: 6420183

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 159197 - External ID: 001892575
     

2D

3D
Compound ID15908
Molecular Weight155.24068 [g/mol]
Molecular FormulaC8H17N3
XLogP3-AA1.9
H-Bond Donor0
H-Bond Acceptor3


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