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

C16H20F6N4O6S3 — CID 139132431

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

1-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfanyl-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) (PubChem CID 139132431) has the molecular formula C16H20F6N4O6S3 and a molecular weight of 574.55 g/mol. Its IUPAC name is 1-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfanyl-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfanyl-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)
• PubChem CID: 139132431
• Molecular Formula: C16H20F6N4O6S3
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.04
• IUPAC Name: 1-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfanyl-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)
• SMILES: CN(C)c1cc[n+](S[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C14H20N4S.2CHF3O3S/c1-15(2)13-5-9-17(10-6-13)19-18-11-7-14(8-12-18)16(3)4;2*2-1(3,4)8(5,6)7/h5-12H,1-4H3;2*(H,5,6,7)/q+2;;/p-2
• InChIKey: IVMMZAYBWMNPCX-UHFFFAOYSA-L
• XLogP: 1.46
• TPSA: 128.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfanyl-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) (CID 139132431) is 1-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfanyl-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate).

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

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

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

The InChIKey is IVMMZAYBWMNPCX-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H20N4S.2CHF3O3S/c1-15(2)13-5-9-17(10-6-13)19-18-11-7-14(8-12-18)16(3)4;2*2-1(3,4)8(5,6)7/h5-12H,1-4H3;2*(H,5,6,7)/q+2;;/p-2.

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

1-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfanyl-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) has a molecular weight of 574.55 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfanyl-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139132431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).