manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate)

C36H48F6MnN4O6S2 — CID 139152147

About manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate)

manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate) (PubChem CID 139152147) has the molecular formula C36H48F6MnN4O6S2 and a molecular weight of 865.86 g/mol. Its IUPAC name is manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate)
• PubChem CID: 139152147
• Molecular Formula: C36H48F6MnN4O6S2
• Molecular Weight: 865.86 g/mol
• Exact Mass: 865.23
• IUPAC Name: manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate)
• SMILES: CN(Cc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C)[C@H]1CCCC[C@@H]1N(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.[Mn+2]
• InChI: InChI=1S/C34H48N4.2CHF3O3S.Mn/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: URFCJHNOUDCPMH-BRRRMTMVSA-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	865.86
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate)?

The IUPAC name of manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate) (CID 139152147) is manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate).

What is the SMILES notation for manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate)?

The canonical SMILES for manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate) is CN(Cc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C)[C@H]1CCCC[C@@H]1N(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.[Mn+2].

What is the InChIKey of manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate)?

The InChIKey is URFCJHNOUDCPMH-BRRRMTMVSA-L. The full InChI is InChI=1S/C34H48N4.2CHF3O3S.Mn/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 manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate)?

manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate) has a molecular weight of 865.86 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 manganese(2+);trans-(1S,2S)-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;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139152147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).