1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)

C32H40F12N8O12P4S4 — CID 162786661

About 1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)

1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate) (PubChem CID 162786661) has the molecular formula C32H40F12N8O12P4S4 and a molecular weight of 1208.86 g/mol. Its IUPAC name is 1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)
• PubChem CID: 162786661
• Molecular Formula: C32H40F12N8O12P4S4
• Molecular Weight: 1208.86 g/mol
• Exact Mass: 1208.04
• IUPAC Name: 1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)
• SMILES: CN(C)c1cc[n+](P([n+]2ccc(N(C)C)cc2)p2p(-[n+]3ccc(N(C)C)cc3)p2-[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
• InChI: InChI=1S/C28H40N8P4.4CHF3O3S/c1-29(2)25-9-17-33(18-10-25)37(34-19-11-26(12-20-34)30(3)4)40-38(35-21-13-27(14-22-35)31(5)6)39(40)36-23-15-28(16-24-36)32(7)8;4*2-1(3,4)8(5,6)7/h9-24H,1-8H3;4*(H,5,6,7)/q+4;;;;/p-4
• InChIKey: LCVUKOMGKBRFEJ-UHFFFAOYSA-J
• XLogP: 5.06
• TPSA: 257.28 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.86
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)?

The IUPAC name of 1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate) (CID 162786661) is 1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate).

What is the SMILES notation for 1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)?

The canonical SMILES for 1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate) is CN(C)c1cc[n+](P([n+]2ccc(N(C)C)cc2)p2p(-[n+]3ccc(N(C)C)cc3)p2-[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.

What is the InChIKey of 1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)?

The InChIKey is LCVUKOMGKBRFEJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H40N8P4.4CHF3O3S/c1-29(2)25-9-17-33(18-10-25)37(34-19-11-26(12-20-34)30(3)4)40-38(35-21-13-27(14-22-35)31(5)6)39(40)36-23-15-28(16-24-36)32(7)8;4*2-1(3,4)8(5,6)7/h9-24H,1-8H3;4*(H,5,6,7)/q+4;;;;/p-4.

What are the key properties of 1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)?

1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate) has a molecular weight of 1208.86 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-3-[4-(dimethylamino)pyridin-1-ium-1-yl]triphosphiran-1-yl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 162786661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).