bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)

C20H30Cl4F6N4O6S2Si — CID 139185241

About bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)

bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) (PubChem CID 139185241) has the molecular formula C20H30Cl4F6N4O6S2Si and a molecular weight of 770.50 g/mol. Its IUPAC name is bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)
• PubChem CID: 139185241
• Molecular Formula: C20H30Cl4F6N4O6S2Si
• Molecular Weight: 770.50 g/mol
• Exact Mass: 768.00
• IUPAC Name: bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)
• SMILES: CN(C)c1cc[n+]([Si](C)(C)[n+]2ccc(N(C)C)cc2)cc1.ClCCl.ClCCl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C16H26N4Si.2CH2Cl2.2CHF3O3S/c1-17(2)15-7-11-19(12-8-15)21(5,6)20-13-9-16(10-14-20)18(3)4;2*2-1-3;2*2-1(3,4)8(5,6)7/h7-14H,1-6H3;2*1H2;2*(H,5,6,7)/q+2;;;;/p-2
• InChIKey: WBTWMXXZBMUZNX-UHFFFAOYSA-L
• XLogP: 4.44
• TPSA: 128.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.50
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)?

The IUPAC name of bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) (CID 139185241) is bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate).

What is the SMILES notation for bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)?

The canonical SMILES for bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) is CN(C)c1cc[n+]([Si](C)(C)[n+]2ccc(N(C)C)cc2)cc1.ClCCl.ClCCl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)?

The InChIKey is WBTWMXXZBMUZNX-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H26N4Si.2CH2Cl2.2CHF3O3S/c1-17(2)15-7-11-19(12-8-15)21(5,6)20-13-9-16(10-14-20)18(3)4;2*2-1-3;2*2-1(3,4)8(5,6)7/h7-14H,1-6H3;2*1H2;2*(H,5,6,7)/q+2;;;;/p-2.

What are the key properties of bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)?

bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) has a molecular weight of 770.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139185241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).