1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate)

C18H14F6N2O6S2 — CID 11318572

IUPAC1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate)
SMILESC[n+]1ccc(C#CC#Cc2cc[n+](C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H14N2.2CHF3O3S/c1-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(2)14-10-16;2*2-1(3,4)8(5,6)7/h7-14H,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyFBLMMFQHVPZQNK-UHFFFAOYSA-L
MW532.44 g/mol
LogP0.84
Rot. Bonds

About 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate)

1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 11318572) has the molecular formula C18H14F6N2O6S2 and a molecular weight of 532.44 g/mol. Its IUPAC name is 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate)
PubChem CID11318572
Molecular FormulaC18H14F6N2O6S2
Molecular Weight532.44 g/mol
Exact Mass532.02
IUPAC Name1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate)
SMILESC[n+]1ccc(C#CC#Cc2cc[n+](C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H14N2.2CHF3O3S/c1-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(2)14-10-16;2*2-1(3,4)8(5,6)7/h7-14H,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyFBLMMFQHVPZQNK-UHFFFAOYSA-L
XLogP0.84
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

Paraquat dimetilsulfate
CID 62422
1-Butylpyridinium triflate
CID 2734248
1-Butyl-3-methylpyridinium trifluoromethanesulfonate
CID 23079882
1-Ethylpyridinium trifluoromethanesulfonate
CID 13638937
1-Ethyl-3-methylpyridinium perfluorobutanesulfonate
CID 87508944
1-Butyl-4-methylpyridinium trifluoromethanesulfonate
CID 60196392
4-[4-(Pyridin-4-yl)buta-1,3-diyn-1-yl]pyridine
CID 642802
but-(2E)-en-1,4-diyl-1,1'-bis(4-methylpyridinium) dibromide (5)
CID 52914672
Obidoxime mesylate
CID 135891055
1-Hexylpyridinium bis(trifluoromethanesulfonyl)imide
CID 11212948
1-Ethylpyridinium bis(trifluoromethylsulfonyl)imde
CID 11440619
1-Butylpyridinium Bis(trifluoromethanesulfonyl)imide
CID 12184310

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate) (CID 11318572) is 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate) is C[n+]1ccc(C#CC#Cc2cc[n+](C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is FBLMMFQHVPZQNK-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14N2.2CHF3O3S/c1-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(2)14-10-16;2*2-1(3,4)8(5,6)7/h7-14H,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate)?
1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 532.44 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)buta-1,3-diynyl]pyridin-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 11318572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).