cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate)

C18H29CoF6N5O6S2 — CID 139051839

About cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate)

cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate) (PubChem CID 139051839) has the molecular formula C18H29CoF6N5O6S2 and a molecular weight of 648.51 g/mol. Its IUPAC name is cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate)
• PubChem CID: 139051839
• Molecular Formula: C18H29CoF6N5O6S2
• Molecular Weight: 648.51 g/mol
• Exact Mass: 648.08
• IUPAC Name: cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate)
• SMILES: CN1CCN(C)CCN(Cc2cc(N(C)C)ccn2)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2]
• InChI: InChI=1S/C16H29N5.2CHF3O3S.Co/c1-18(2)16-5-6-17-15(13-16)14-21-11-9-19(3)7-8-20(4)10-12-21;2*2-1(3,4)8(5,6)7;/h5-6,13H,7-12,14H2,1-4H3;2*(H,5,6,7);/q;;;+2/p-2
• InChIKey: GMWNTCIAYJEUJD-UHFFFAOYSA-L
• XLogP: 0.93
• TPSA: 140.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.51
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate)?

The IUPAC name of cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate) (CID 139051839) is cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate).

What is the SMILES notation for cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate)?

The canonical SMILES for cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate) is CN1CCN(C)CCN(Cc2cc(N(C)C)ccn2)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Co+2].

What is the InChIKey of cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate)?

The InChIKey is GMWNTCIAYJEUJD-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H29N5.2CHF3O3S.Co/c1-18(2)16-5-6-17-15(13-16)14-21-11-9-19(3)7-8-20(4)10-12-21;2*2-1(3,4)8(5,6)7;/h5-6,13H,7-12,14H2,1-4H3;2*(H,5,6,7);/q;;;+2/p-2.

What are the key properties of cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate)?

cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate) has a molecular weight of 648.51 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-N,N-dimethylpyridin-4-amine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139051839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).