bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide

C42H57F6Fe2N8O8S2 — CID 53314875

About bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide

bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide (PubChem CID 53314875) has the molecular formula C42H57F6Fe2N8O8S2 and a molecular weight of 1091.78 g/mol. Its IUPAC name is bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide.

Molecular Properties

• Compound Name: bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide
• PubChem CID: 53314875
• Molecular Formula: C42H57F6Fe2N8O8S2
• Molecular Weight: 1091.78 g/mol
• Exact Mass: 1091.23
• IUPAC Name: bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide
• SMILES: CN(Cc1ccccn1)C1CCCCC1N(C)Cc1ccccn1.CN(Cc1ccccn1)C1CCCCC1N(C)Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+3].[O-2].[OH-]
• InChI: InChI=1S/2C20H28N4.2CHF3O3S.2Fe.H2O.O/c2*1-23(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;;;;/h2*5-10,13-14,19-20H,3-4,11-12,15-16H2,1-2H3;2*(H,5,6,7);;;1H2;/q;;;;+2;+3;;-2/p-3
• InChIKey: XBOYGQVIYFCNBM-UHFFFAOYSA-K
• XLogP: 6.51
• TPSA: 237.42 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.78
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide?

The IUPAC name of bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide (CID 53314875) is bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide.

What is the SMILES notation for bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide?

The canonical SMILES for bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide is CN(Cc1ccccn1)C1CCCCC1N(C)Cc1ccccn1.CN(Cc1ccccn1)C1CCCCC1N(C)Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+3].[O-2].[OH-].

What is the InChIKey of bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide?

The InChIKey is XBOYGQVIYFCNBM-UHFFFAOYSA-K. The full InChI is InChI=1S/2C20H28N4.2CHF3O3S.2Fe.H2O.O/c2*1-23(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;;;;/h2*5-10,13-14,19-20H,3-4,11-12,15-16H2,1-2H3;2*(H,5,6,7);;;1H2;/q;;;;+2;+3;;-2/p-3.

What are the key properties of bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide?

bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide has a molecular weight of 1091.78 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide is sourced from PubChem (CID 53314875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).