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

C15H20F3N4O3PS3 — CID 139186894

IUPAC1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate
SMILESCN(C)c1cc[n+](P(=S)([S-])[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H20N4PS2.CHF3O3S/c1-15(2)13-5-9-17(10-6-13)19(20,21)18-11-7-14(8-12-18)16(3)4;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyPNWWNBLRVRVUBN-UHFFFAOYSA-M
MW488.52 g/mol
LogP1.61
Rot. Bonds4

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

1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate (PubChem CID 139186894) has the molecular formula C15H20F3N4O3PS3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate
PubChem CID139186894
Molecular FormulaC15H20F3N4O3PS3
Molecular Weight488.52 g/mol
Exact Mass488.04
IUPAC Name1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate
SMILESCN(C)c1cc[n+](P(=S)([S-])[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H20N4PS2.CHF3O3S/c1-15(2)13-5-9-17(10-6-13)19(20,21)18-11-7-14(8-12-18)16(3)4;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyPNWWNBLRVRVUBN-UHFFFAOYSA-M
XLogP1.61
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-Butylpyridinium triflate
CID 2734248
1-Ethylpyridinium trifluoromethanesulfonate
CID 13638937
1-Hexylpyridinium trifluoromethanesulfonate
CID 2734249
7-Methylsulfonyl-2-pyridin-4-yl-2,7-diazaspiro[3.5]nonane
CID 3234316
4-[4-(Dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride
CID 54772061
but-(2E)-en-1,4-diyl-1,1'-bis(4-(N,N-dimethylamino)-pyridinium) dibromide (15)
CID 129010813
3-Methylsulfonyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 3235417
N-[3-(N''-methyl-N''-phenylamino)-4-pyridinyl]trifluoromethanesulfonamide
CID 11359466
1-Butyl-2-methylpyridinium trifluoromethanesulfonate
CID 60196390
Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), N,N'-dimethyl-N,N'-di-4-pyridinyl-
CID 58035955
1-Butyl-2-methylpyridinium bis(trifluoromethylsulfonyl)imide
CID 121235095
Bis(4-dimethylaminopyridin-1-ium-1-yl)phenyliodane bis(trifluoromethanesulfonate)
CID 15783561

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate?
The IUPAC name of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate (CID 139186894) is 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate.
What is the SMILES notation for 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate?
The canonical SMILES for 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate is CN(C)c1cc[n+](P(=S)([S-])[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate?
The InChIKey is PNWWNBLRVRVUBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N4PS2.CHF3O3S/c1-15(2)13-5-9-17(10-6-13)19(20,21)18-11-7-14(8-12-18)16(3)4;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate?
1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate has a molecular weight of 488.52 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate is sourced from PubChem (CID 139186894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).