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

C32H40F12N8O13P2S4 — CID 162786645

IUPAC1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)
SMILESCN(C)c1cc[n+](P(OP([n+]2ccc(N(C)C)cc2)[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
InChIInChI=1S/C28H40N8OP2.4CHF3O3S/c1-29(2)25-9-17-33(18-10-25)38(34-19-11-26(12-20-34)30(3)4)37-39(35-21-13-27(14-22-35)31(5)6)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
InChIKeyCPVMNATZYRPOCB-UHFFFAOYSA-J
MW1162.91 g/mol
LogP3.27
Rot. Bonds10

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

1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate) (PubChem CID 162786645) has the molecular formula C32H40F12N8O13P2S4 and a molecular weight of 1162.91 g/mol. Its IUPAC name is 1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)
PubChem CID162786645
Molecular FormulaC32H40F12N8O13P2S4
Molecular Weight1162.91 g/mol
Exact Mass1162.09
IUPAC Name1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)
SMILESCN(C)c1cc[n+](P(OP([n+]2ccc(N(C)C)cc2)[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
InChIInChI=1S/C28H40N8OP2.4CHF3O3S/c1-29(2)25-9-17-33(18-10-25)38(34-19-11-26(12-20-34)30(3)4)37-39(35-21-13-27(14-22-35)31(5)6)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
InChIKeyCPVMNATZYRPOCB-UHFFFAOYSA-J
XLogP3.27
TPSA266.51 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.91
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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'}

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Related Compounds

Bis(4-dimethylaminopyridin-1-ium-1-yl)phenyliodane bis(trifluoromethanesulfonate)
CID 15783561
Copper;tetrakis(pyridine);bis(trifluoromethanesulfonate)
CID 139159651
bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide
CID 53314875
Tris-[4-(dimethylamino)pyridinium]-phosphine tris(trifluoromethanesulfonate)
CID 86583131
bis(N,N-dimethylpyridin-4-amine);triphenyl-bis(trifluoromethylsulfonyloxy)bismuth
CID 138974231
1,2-Bis(2,2,4,4,5,5-hexakis(2,4,6-trimethylphenyl)-3-methyl-2,4,5-trisila-1,3-distannabicylo[1.1.1]pentan)ethyne
CID 139042611
bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
CID 139046317
bis(acetonitrile);tetrakis(N,N-dimethylpyridin-4-amine);gold(3+);tris(trifluoromethanesulfonate)
CID 139123491
tetrakis(N,N-dimethylpyridin-4-amine);bis(gold(3+));tetrakis(pyridine);hexakis(trifluoromethanesulfonate)
CID 139123492
tetrakis(N,N-dimethylpyridin-4-amine);gold;gold(3+);tetrakis(pyridine-4-carbonitrile);pentakis(trifluoromethanesulfonate)
CID 139123493
bis(acetonitrile);tetrakis(N,N-dimethylpyridin-4-amine);bis(gold(3+));oxygen(2-);bis(pyridine);tetrakis(trifluoromethanesulfonate)
CID 139123494
bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)
CID 139123672

Frequently Asked Questions

What is the IUPAC name of 1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)?
The IUPAC name of 1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate) (CID 162786645) is 1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for 1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for 1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate) is CN(C)c1cc[n+](P(OP([n+]2ccc(N(C)C)cc2)[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.
What is the InChIKey of 1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)?
The InChIKey is CPVMNATZYRPOCB-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H40N8OP2.4CHF3O3S/c1-29(2)25-9-17-33(18-10-25)38(34-19-11-26(12-20-34)30(3)4)37-39(35-21-13-27(14-22-35)31(5)6)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-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)?
1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate) has a molecular weight of 1162.91 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyloxy-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 162786645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).