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

C24H30F9N6O9PS3 — CID 86583131

IUPAC1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
SMILESCN(C)c1cc[n+](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
InChIInChI=1S/C21H30N6P.3CHF3O3S/c1-22(2)19-7-13-25(14-8-19)28(26-15-9-20(10-16-26)23(3)4)27-17-11-21(12-18-27)24(5)6;3*2-1(3,4)8(5,6)7/h7-18H,1-6H3;3*(H,5,6,7)/q+3;;;/p-3
InChIKeyZRJBENAJYWXPFH-UHFFFAOYSA-K
MW844.69 g/mol
LogP2.07
Rot. Bonds6

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

1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate) (PubChem CID 86583131) has the molecular formula C24H30F9N6O9PS3 and a molecular weight of 844.69 g/mol. Its IUPAC name is 1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
PubChem CID86583131
Molecular FormulaC24H30F9N6O9PS3
Molecular Weight844.69 g/mol
Exact Mass844.08
IUPAC Name1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
SMILESCN(C)c1cc[n+](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
InChIInChI=1S/C21H30N6P.3CHF3O3S/c1-22(2)19-7-13-25(14-8-19)28(26-15-9-20(10-16-26)23(3)4)27-17-11-21(12-18-27)24(5)6;3*2-1(3,4)8(5,6)7/h7-18H,1-6H3;3*(H,5,6,7)/q+3;;;/p-3
InChIKeyZRJBENAJYWXPFH-UHFFFAOYSA-K
XLogP2.07
TPSA192.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.69
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(4-dimethylaminopyridin-1-ium-1-yl)phenyliodane bis(trifluoromethanesulfonate)
CID 15783561
4-(Dimethylamino)-1-((trifluoromethyl)sulfonyl)pyridin-1-ium trifluoromethanesulfonate
CID 118877769
Copper;tetrakis(pyridine);bis(trifluoromethanesulfonate)
CID 139159651
1-pyridin-1-ium-2-yl-N,N-bis(pyridin-1-ium-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate);hexafluorophosphate
CID 12115871
[Fe(OTf)2(mcp)]
CID 53314867
[Fe(OTf)2(tpa)]
CID 53314868
N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
CID 53314874
4,4'-[(2-Aminophenyl)azanediyl]bis(1-methylpyridin-1-ium)-triflate
CID 129770482
1-Butyl-4-(dimethylamino)pyridinium bis(trifluoromethane)sulfonimide
CID 129842409
bis(N,N-dimethylpyridin-4-amine);triphenyl-bis(trifluoromethylsulfonyloxy)bismuth
CID 138974231
Bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile)
CID 139037027
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

Frequently Asked Questions

What is the IUPAC name of 1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)?
The IUPAC name of 1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate) (CID 86583131) is 1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate).
What is the SMILES notation for 1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)?
The canonical SMILES for 1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate) is CN(C)c1cc[n+](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.
What is the InChIKey of 1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)?
The InChIKey is ZRJBENAJYWXPFH-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H30N6P.3CHF3O3S/c1-22(2)19-7-13-25(14-8-19)28(26-15-9-20(10-16-26)23(3)4)27-17-11-21(12-18-27)24(5)6;3*2-1(3,4)8(5,6)7/h7-18H,1-6H3;3*(H,5,6,7)/q+3;;;/p-3.
What are the key properties of 1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)?
1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate) has a molecular weight of 844.69 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 86583131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).