N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide

C20H18F6N4O6S2+2 — CID 88671804

IUPACN-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide
SMILESC[n+]1ccccc1CC(=NS(=O)(=O)C(F)(F)F)C(=O)C(=O)C(Cc1cccc[n+]1C)=NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H18F6N4O6S2/c1-29-9-5-3-7-13(29)11-15(27-37(33,34)19(21,22)23)17(31)18(32)16(28-38(35,36)20(24,25)26)12-14-8-4-6-10-30(14)2/h3-10H,11-12H2,1-2H3/q+2
InChIKeyDYFNSDOUCLPYHF-UHFFFAOYSA-N
MW588.51 g/mol
LogP0.84
Rot. Bonds9

About N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide

N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide (PubChem CID 88671804) has the molecular formula C20H18F6N4O6S2+2 and a molecular weight of 588.51 g/mol. Its IUPAC name is N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide
PubChem CID88671804
Molecular FormulaC20H18F6N4O6S2+2
Molecular Weight588.51 g/mol
Exact Mass588.06
IUPAC NameN-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide
SMILESC[n+]1ccccc1CC(=NS(=O)(=O)C(F)(F)F)C(=O)C(=O)C(Cc1cccc[n+]1C)=NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H18F6N4O6S2/c1-29-9-5-3-7-13(29)11-15(27-37(33,34)19(21,22)23)17(31)18(32)16(28-38(35,36)20(24,25)26)12-14-8-4-6-10-30(14)2/h3-10H,11-12H2,1-2H3/q+2
InChIKeyDYFNSDOUCLPYHF-UHFFFAOYSA-N
XLogP0.84
TPSA134.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.51
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide (CID 88671804) is N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide is C[n+]1ccccc1CC(=NS(=O)(=O)C(F)(F)F)C(=O)C(=O)C(Cc1cccc[n+]1C)=NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is DYFNSDOUCLPYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O6S2/c1-29-9-5-3-7-13(29)11-15(27-37(33,34)19(21,22)23)17(31)18(32)16(28-38(35,36)20(24,25)26)12-14-8-4-6-10-30(14)2/h3-10H,11-12H2,1-2H3/q+2.
What are the key properties of N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide?
N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 588.51 g/mol, XLogP of 0.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 88671804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).