N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane

C12H24Cl6N4 — CID 87854799

IUPACN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane
SMILESClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.NCCNCCNCCN
InChIInChI=1S/C6H6Cl6.C6H18N4/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-1-3-9-5-6-10-4-2-8/h1-6H;9-10H,1-8H2
InChIKeyNPRHZAGEPHUPKX-UHFFFAOYSA-N
MW437.07 g/mol
LogP1.73
Rot. Bonds7

About N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane

N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane (PubChem CID 87854799) has the molecular formula C12H24Cl6N4 and a molecular weight of 437.07 g/mol. Its IUPAC name is N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane.

Molecular Properties

Compound NameN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane
PubChem CID87854799
Molecular FormulaC12H24Cl6N4
Molecular Weight437.07 g/mol
Exact Mass434.01
IUPAC NameN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane
SMILESClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.NCCNCCNCCN
InChIInChI=1S/C6H6Cl6.C6H18N4/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-1-3-9-5-6-10-4-2-8/h1-6H;9-10H,1-8H2
InChIKeyNPRHZAGEPHUPKX-UHFFFAOYSA-N
XLogP1.73
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.07
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine
CID 159410169
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;pentahydrochloride
CID 10150970
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;ethene
CID 159799374
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687
N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;antimony(5+);ethane-1,2-diamine;lanthanum(3+);tetrakis(selenium(2-))
CID 139165833
bis(N'-(2-aminoethyl)ethane-1,2-diamine);antimony(5+);dysprosium(3+);tetrasulfide
CID 139196463
formaldehyde;N'-[2-(propylamino)ethyl]ethane-1,2-diamine
CID 174938120
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid
CID 162177359
N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine
CID 15001042
azane;N'-propylethane-1,2-diamine
CID 87476258
N'-[2-[2-(fluoroamino)ethylamino]ethyl]ethane-1,2-diamine
CID 87318857

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane?
The IUPAC name of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane (CID 87854799) is N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane.
What is the SMILES notation for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane?
The canonical SMILES for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane is ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.NCCNCCNCCN.
What is the InChIKey of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane?
The InChIKey is NPRHZAGEPHUPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl6.C6H18N4/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-1-3-9-5-6-10-4-2-8/h1-6H;9-10H,1-8H2.
What are the key properties of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane?
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane has a molecular weight of 437.07 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1,2,3,4,5,6-hexachlorocyclohexane is sourced from PubChem (CID 87854799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).