N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate)

C22H26F6N6O6S2 — CID 139107984

About N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate)

N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate) (PubChem CID 139107984) has the molecular formula C22H26F6N6O6S2 and a molecular weight of 648.61 g/mol. Its IUPAC name is N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate)
• PubChem CID: 139107984
• Molecular Formula: C22H26F6N6O6S2
• Molecular Weight: 648.61 g/mol
• Exact Mass: 648.13
• IUPAC Name: N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate)
• SMILES: CN(CCN(C)c1cccc2c[n+](C)cn12)c1cccc2c[n+](C)cn12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C20H26N6.2CHF3O3S/c1-21-13-17-7-5-9-19(25(17)15-21)23(3)11-12-24(4)20-10-6-8-18-14-22(2)16-26(18)20;2*2-1(3,4)8(5,6)7/h5-10,13-16H,11-12H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
• InChIKey: WGAJKVNHQKSTQC-UHFFFAOYSA-L
• XLogP: 1.52
• TPSA: 137.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.61
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', '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 N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate)?

The IUPAC name of N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate) (CID 139107984) is N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate).

What is the SMILES notation for N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate)?

The canonical SMILES for N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate) is CN(CCN(C)c1cccc2c[n+](C)cn12)c1cccc2c[n+](C)cn12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate)?

The InChIKey is WGAJKVNHQKSTQC-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H26N6.2CHF3O3S/c1-21-13-17-7-5-9-19(25(17)15-21)23(3)11-12-24(4)20-10-6-8-18-14-22(2)16-26(18)20;2*2-1(3,4)8(5,6)7/h5-10,13-16H,11-12H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2.

What are the key properties of N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate)?

N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate) has a molecular weight of 648.61 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139107984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).