1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)

C36H48F6FeN4O6S2 — CID 162405663

About 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)

1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate) (PubChem CID 162405663) has the molecular formula C36H48F6FeN4O6S2 and a molecular weight of 866.77 g/mol. Its IUPAC name is 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
• PubChem CID: 162405663
• Molecular Formula: C36H48F6FeN4O6S2
• Molecular Weight: 866.77 g/mol
• Exact Mass: 866.23
• IUPAC Name: 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
• SMILES: CN(Cc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C)C1CCCCC1N(C)Cc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
• InChI: InChI=1S/C34H48N4.2CHF3O3S.Fe/c1-33(2)23-11-21-13-25(35-17-27(21)29(33)15-23)19-37(5)31-9-7-8-10-32(31)38(6)20-26-14-22-12-24-16-30(34(24,3)4)28(22)18-36-26;2*2-1(3,4)8(5,6)7;/h13-14,17-18,23-24,29-32H,7-12,15-16,19-20H2,1-6H3;2*(H,5,6,7);/q;;;+2/p-2/t23-,24-,29-,30-,31?,32?;;;/m0.../s1
• InChIKey: QEHAVMBHOFHBIT-YEDZHJSZSA-L
• XLogP: 6.82
• TPSA: 146.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.77
LogP ≤ 5	6.82
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-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)?

The IUPAC name of 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate) (CID 162405663) is 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate).

What is the SMILES notation for 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)?

The canonical SMILES for 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate) is CN(Cc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C)C1CCCCC1N(C)Cc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C.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-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)?

The InChIKey is QEHAVMBHOFHBIT-YEDZHJSZSA-L. The full InChI is InChI=1S/C34H48N4.2CHF3O3S.Fe/c1-33(2)23-11-21-13-25(35-17-27(21)29(33)15-23)19-37(5)31-9-7-8-10-32(31)38(6)20-26-14-22-12-24-16-30(34(24,3)4)28(22)18-36-26;2*2-1(3,4)8(5,6)7;/h13-14,17-18,23-24,29-32H,7-12,15-16,19-20H2,1-6H3;2*(H,5,6,7);/q;;;+2/p-2/t23-,24-,29-,30-,31?,32?;;;/m0.../s1.

What are the key properties of 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)?

1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate) has a molecular weight of 866.77 g/mol, XLogP of 6.82, 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-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 162405663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).