iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride

C30H49Cl2FeN3 — CID 18441113

IUPACiron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride
SMILESCc1cc(C(C)C)c(NCCNCCNc2c(C(C)C)cc(C)cc2C(C)C)c(C(C)C)c1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C30H49N3.2ClH.Fe/c1-19(2)25-15-23(9)16-26(20(3)4)29(25)32-13-11-31-12-14-33-30-27(21(5)6)17-24(10)18-28(30)22(7)8;;;/h15-22,31-33H,11-14H2,1-10H3;2*1H;/q;;;+2/p-2
InChIKeyVXWQNOLWTARHPG-UHFFFAOYSA-L
MW578.49 g/mol
LogP1.92
Rot. Bonds12

About iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride

iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride (PubChem CID 18441113) has the molecular formula C30H49Cl2FeN3 and a molecular weight of 578.49 g/mol. Its IUPAC name is iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride.

Molecular Properties

Compound Nameiron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride
PubChem CID18441113
Molecular FormulaC30H49Cl2FeN3
Molecular Weight578.49 g/mol
Exact Mass577.27
IUPAC Nameiron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride
SMILESCc1cc(C(C)C)c(NCCNCCNc2c(C(C)C)cc(C)cc2C(C)C)c(C(C)C)c1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C30H49N3.2ClH.Fe/c1-19(2)25-15-23(9)16-26(20(3)4)29(25)32-13-11-31-12-14-33-30-27(21(5)6)17-24(10)18-28(30)22(7)8;;;/h15-22,31-33H,11-14H2,1-10H3;2*1H;/q;;;+2/p-2
InChIKeyVXWQNOLWTARHPG-UHFFFAOYSA-L
XLogP1.92
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.49
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride
CID 18441123
copper;N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride
CID 18441346
N-[2-[2,4,6-tri(propan-2-yl)anilino]ethyl]-N'-[2,4,6-tri(propan-2-yl)phenyl]ethane-1,2-diamine
CID 18441023
N-(2,6-dimethylphenyl)-N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]ethane-1,2-diamine
CID 18441669
cobalt(2+);N-(2,6-dimethylphenyl)-N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]ethane-1,2-diamine;dibromide
CID 18441668
N,N'-bis(2-butan-2-yl-4,6-dimethylphenyl)ethane-1,2-diamine
CID 170637355
N,4-dimethyl-2,6-di(propan-2-yl)aniline
CID 154688627
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
trans-(1S,2S)-2-[4-methyl-2,6-di(propan-2-yl)anilino]cyclopentan-1-ol
CID 58637113
CID 11850391
CID 11850391
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
N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium
CID 175894662

Frequently Asked Questions

What is the IUPAC name of iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride?
The IUPAC name of iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride (CID 18441113) is iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride.
What is the SMILES notation for iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride?
The canonical SMILES for iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride is Cc1cc(C(C)C)c(NCCNCCNc2c(C(C)C)cc(C)cc2C(C)C)c(C(C)C)c1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride?
The InChIKey is VXWQNOLWTARHPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H49N3.2ClH.Fe/c1-19(2)25-15-23(9)16-26(20(3)4)29(25)32-13-11-31-12-14-33-30-27(21(5)6)17-24(10)18-28(30)22(7)8;;;/h15-22,31-33H,11-14H2,1-10H3;2*1H;/q;;;+2/p-2.
What are the key properties of iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride?
iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride has a molecular weight of 578.49 g/mol, XLogP of 1.92, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);N-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride is sourced from PubChem (CID 18441113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).