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

C48H60F18N12O18P4S6 — CID 162786663

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

1-[bis[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;hexakis(trifluoromethanesulfonate) (PubChem CID 162786663) has the molecular formula C48H60F18N12O18P4S6 and a molecular weight of 1751.34 g/mol. Its IUPAC name is 1-[bis[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;hexakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 1-[bis[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;hexakis(trifluoromethanesulfonate)
• PubChem CID: 162786663
• Molecular Formula: C48H60F18N12O18P4S6
• Molecular Weight: 1751.34 g/mol
• Exact Mass: 1750.11
• IUPAC Name: 1-[bis[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;hexakis(trifluoromethanesulfonate)
• SMILES: CN(C)c1cc[n+](P([n+]2ccc(N(C)C)cc2)P(P([n+]2ccc(N(C)C)cc2)[n+]2ccc(N(C)C)cc2)P([n+]2ccc(N(C)C)cc2)[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C42H60N12P4.6CHF3O3S/c1-43(2)37-13-25-49(26-14-37)55(50-27-15-38(16-28-50)44(3)4)58(56(51-29-17-39(18-30-51)45(5)6)52-31-19-40(20-32-52)46(7)8)57(53-33-21-41(22-34-53)47(9)10)54-35-23-42(24-36-54)48(11)12;6*2-1(3,4)8(5,6)7/h13-36H,1-12H3;6*(H,5,6,7)/q+6;;;;;;/p-6
• InChIKey: SIAJQAGBCJUEMH-UHFFFAOYSA-H
• XLogP: 5.87
• TPSA: 385.92 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1751.34
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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-[bis[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;hexakis(trifluoromethanesulfonate)?

The IUPAC name of 1-[bis[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;hexakis(trifluoromethanesulfonate) (CID 162786663) is 1-[bis[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;hexakis(trifluoromethanesulfonate).

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

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

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

The InChIKey is SIAJQAGBCJUEMH-UHFFFAOYSA-H. The full InChI is InChI=1S/C42H60N12P4.6CHF3O3S/c1-43(2)37-13-25-49(26-14-37)55(50-27-15-38(16-28-50)44(3)4)58(56(51-29-17-39(18-30-51)45(5)6)52-31-19-40(20-32-52)46(7)8)57(53-33-21-41(22-34-53)47(9)10)54-35-23-42(24-36-54)48(11)12;6*2-1(3,4)8(5,6)7/h13-36H,1-12H3;6*(H,5,6,7)/q+6;;;;;;/p-6.

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

1-[bis[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;hexakis(trifluoromethanesulfonate) has a molecular weight of 1751.34 g/mol, XLogP of 5.87, 15 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[bis[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;hexakis(trifluoromethanesulfonate) is sourced from PubChem (CID 162786663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).