1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)

C22H28F6FeN4O6S2 — CID 53314867

About 1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)

1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate) (PubChem CID 53314867) has the molecular formula C22H28F6FeN4O6S2 and a molecular weight of 678.46 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
• PubChem CID: 53314867
• Molecular Formula: C22H28F6FeN4O6S2
• Molecular Weight: 678.46 g/mol
• Exact Mass: 678.07
• IUPAC Name: 1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
• SMILES: CN(Cc1ccccn1)C1CCCCC1N(C)Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
• InChI: InChI=1S/C20H28N4.2CHF3O3S.Fe/c1-23(15-17-9-5-7-13-21-17)19-11-3-4-12-20(19)24(2)16-18-10-6-8-14-22-18;2*2-1(3,4)8(5,6)7;/h5-10,13-14,19-20H,3-4,11-12,15-16H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2
• InChIKey: JTCWUQBZNCIRJU-UHFFFAOYSA-L
• XLogP: 3.45
• TPSA: 146.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.46
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)?

The IUPAC name of 1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate) (CID 53314867) is 1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate).

What is the SMILES notation for 1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)?

The canonical SMILES for 1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate) is CN(Cc1ccccn1)C1CCCCC1N(C)Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].

What is the InChIKey of 1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)?

The InChIKey is JTCWUQBZNCIRJU-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H28N4.2CHF3O3S.Fe/c1-23(15-17-9-5-7-13-21-17)19-11-3-4-12-20(19)24(2)16-18-10-6-8-14-22-18;2*2-1(3,4)8(5,6)7;/h5-10,13-14,19-20H,3-4,11-12,15-16H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2.

What are the key properties of 1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)?

1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate) has a molecular weight of 678.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 53314867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).