N,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide

C20H22F6N4O6S2+2 — CID 102063964

IUPACN,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide
SMILESC[n+]1ccccc1CCN(C(=O)C(=O)N(CCc1cccc[n+]1C)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H22F6N4O6S2/c1-27-11-5-3-7-15(27)9-13-29(37(33,34)19(21,22)23)17(31)18(32)30(38(35,36)20(24,25)26)14-10-16-8-4-6-12-28(16)2/h3-8,11-12H,9-10,13-14H2,1-2H3/q+2
InChIKeySVNBKBJIOKJYFR-UHFFFAOYSA-N
MW592.54 g/mol
LogP0.48
Rot. Bonds8

About N,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide

N,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide (PubChem CID 102063964) has the molecular formula C20H22F6N4O6S2+2 and a molecular weight of 592.54 g/mol. Its IUPAC name is N,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide.

Molecular Properties

Compound NameN,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide
PubChem CID102063964
Molecular FormulaC20H22F6N4O6S2+2
Molecular Weight592.54 g/mol
Exact Mass592.09
IUPAC NameN,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide
SMILESC[n+]1ccccc1CCN(C(=O)C(=O)N(CCc1cccc[n+]1C)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H22F6N4O6S2/c1-27-11-5-3-7-15(27)9-13-29(37(33,34)19(21,22)23)17(31)18(32)30(38(35,36)20(24,25)26)14-10-16-8-4-6-12-28(16)2/h3-8,11-12H,9-10,13-14H2,1-2H3/q+2
InChIKeySVNBKBJIOKJYFR-UHFFFAOYSA-N
XLogP0.48
TPSA116.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.54
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide?
The IUPAC name of N,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide (CID 102063964) is N,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide.
What is the SMILES notation for N,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide?
The canonical SMILES for N,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide is C[n+]1ccccc1CCN(C(=O)C(=O)N(CCc1cccc[n+]1C)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide?
The InChIKey is SVNBKBJIOKJYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N4O6S2/c1-27-11-5-3-7-15(27)9-13-29(37(33,34)19(21,22)23)17(31)18(32)30(38(35,36)20(24,25)26)14-10-16-8-4-6-12-28(16)2/h3-8,11-12H,9-10,13-14H2,1-2H3/q+2.
What are the key properties of N,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide?
N,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide has a molecular weight of 592.54 g/mol, XLogP of 0.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(1-methylpyridin-1-ium-2-yl)ethyl]-N,N'-bis(trifluoromethylsulfonyl)oxamide is sourced from PubChem (CID 102063964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).