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CID57605 - Compound Summary (CID 57605)

Depositor-Supplied Synonyms: (Total: 5)
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CID57605
LS-68370
N,N-Bis(2-chloroethyl)-N',N'-dibenzylethylenediamine dihydrochloride
ETHYLENEDIAMINE, N,N-BIS(2-CHLOROETHYL)-N',N'-DIBENZYL-, DIHYDROCHLORIDE
100027-90-5


Properties Computed from Structure:
Molecular Weight438.26172 [g/mol]
Molecular FormulaC20H28Cl4N2
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count11
Exact Mass438.09771
MonoIsotopic Mass436.10066
Topological Polar Surface Area8.9
Heavy Atom Count26
Formal Charge0
Complexity276
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count3


Descriptors Computed from Structure:
IUPAC Name: 2-[bis(2-chloroethyl)azaniumyl]ethyl-bis(phenylmethyl)azanium dichloride
Canonical SMILES: C1=CC=C(C=C1)C[NH+](CC[NH+](CCCl)CCCl)CC2=CC=CC=C2.[Cl-].[Cl-]
InChI: InChI=1S/C20H26Cl2N2.2ClH/c21-11-13-23(14-12-22)15-16-24(17-19-7-3-1-4-
8-19)18-20-9-5-2-6-10-20;;/h1-10H,11-18H2;2*1H
InChIKey: GHNNPZRVDMSHQT-UHFFFAOYSA-N


Compound Information:
CID 57605   
Create Date: 2005-08-08
Parent CID 57606
Unique Components: 2 Links


Similar Compounds: 82 Links


Substance Information:
Substances: 5 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 8185335 - External ID: 57605
   LeadScope ( 1 )
SID 49969418 - External ID: LS-68370
   NextBio ( 1 )
SID 53412225 - External ID: 57605

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43115283 - External ID: 51931

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 194645 - External ID: 100027905
     

2D

3D
Compound ID57605
Molecular Weight438.26172 [g/mol]
Molecular FormulaC20H28Cl4N2
H-Bond Donor2
H-Bond Acceptor2


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