N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide

C22H26Br2FeN4 — CID 21097706

IUPACN-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide
SMILESCc1ccc(NCCN(Cc2ccccn2)Cc2ccccn2)c(C)c1.[Br-].[Br-].[Fe+2]
InChIInChI=1S/C22H26N4.2BrH.Fe/c1-18-9-10-22(19(2)15-18)25-13-14-26(16-20-7-3-5-11-23-20)17-21-8-4-6-12-24-21;;;/h3-12,15,25H,13-14,16-17H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyUCJVTXPDLLAJKV-UHFFFAOYSA-L
MW562.13 g/mol
LogP-1.79
Rot. Bonds8

About N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide

N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide (PubChem CID 21097706) has the molecular formula C22H26Br2FeN4 and a molecular weight of 562.13 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide
PubChem CID21097706
Molecular FormulaC22H26Br2FeN4
Molecular Weight562.13 g/mol
Exact Mass559.99
IUPAC NameN-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide
SMILESCc1ccc(NCCN(Cc2ccccn2)Cc2ccccn2)c(C)c1.[Br-].[Br-].[Fe+2]
InChIInChI=1S/C22H26N4.2BrH.Fe/c1-18-9-10-22(19(2)15-18)25-13-14-26(16-20-7-3-5-11-23-20)17-21-8-4-6-12-24-21;;;/h3-12,15,25H,13-14,16-17H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyUCJVTXPDLLAJKV-UHFFFAOYSA-L
XLogP-1.79
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.13
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cobalt(2+);N'-(pyridin-2-ylmethyl)-N'-[2-(2,4,6-trimethylanilino)ethyl]-N-(2,4,6-trimethylphenyl)propane-1,3-diamine;dibromide
CID 18441534
cobalt(2+);N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine;dibromide
CID 18441101
N-(2,4-dimethylphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54806040
2,5-dimethyl-N-(2-pyridin-2-ylethyl)aniline
CID 60720537
2-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 144884135
cobalt(2+);N-(2,6-dimethylphenyl)-N'-(pyridin-2-ylmethyl)-N'-[2-[2,4,6-tri(propan-2-yl)anilino]ethyl]ethane-1,2-diamine;dibromide
CID 18441636
copper;N'-(pyridin-2-ylmethyl)-N'-[2-[2,4,6-tri(propan-2-yl)anilino]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride
CID 18441251
3-(2,4-dimethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)thiourea
CID 17371348
N'-(pyridin-2-ylmethyl)-N'-[2-(2,4,6-triethylanilino)ethyl]-N-(2,4,6-triethylphenyl)ethane-1,2-diamine
CID 18441010
N'-[2-[2,6-di(propan-2-yl)anilino]ethyl]-N-[2,6-di(propan-2-yl)phenyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine;silver;dichloride
CID 18441373
N'-[2-[2,6-di(propan-2-yl)anilino]ethyl]-N-[2,6-di(propan-2-yl)phenyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine;technetium;dichloride
CID 18441374
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide?
The IUPAC name of N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide (CID 21097706) is N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide is Cc1ccc(NCCN(Cc2ccccn2)Cc2ccccn2)c(C)c1.[Br-].[Br-].[Fe+2].
What is the InChIKey of N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide?
The InChIKey is UCJVTXPDLLAJKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H26N4.2BrH.Fe/c1-18-9-10-22(19(2)15-18)25-13-14-26(16-20-7-3-5-11-23-20)17-21-8-4-6-12-24-21;;;/h3-12,15,25H,13-14,16-17H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide?
N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide has a molecular weight of 562.13 g/mol, XLogP of -1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);dibromide is sourced from PubChem (CID 21097706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).