1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)

C24H34F6N2O6S2 — CID 141175726

IUPAC1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
SMILESCCCCCCCCCCCC[n+]1ccc(-c2cc[nH+]cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H33N2.2CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-24-19-14-22(15-20-24)21-12-16-23-17-13-21;2*2-1(3,4)8(5,6)7/h12-17,19-20H,2-11,18H2,1H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyCUNVYVLTQBYFKG-UHFFFAOYSA-M
MW624.67 g/mol
LogP5.48
Rot. Bonds12

About 1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)

1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 141175726) has the molecular formula C24H34F6N2O6S2 and a molecular weight of 624.67 g/mol. Its IUPAC name is 1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
PubChem CID141175726
Molecular FormulaC24H34F6N2O6S2
Molecular Weight624.67 g/mol
Exact Mass624.18
IUPAC Name1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
SMILESCCCCCCCCCCCC[n+]1ccc(-c2cc[nH+]cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H33N2.2CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-24-19-14-22(15-20-24)21-12-16-23-17-13-21;2*2-1(3,4)8(5,6)7/h12-17,19-20H,2-11,18H2,1H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyCUNVYVLTQBYFKG-UHFFFAOYSA-M
XLogP5.48
TPSA132.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.67
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109
1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
CID 171615262
1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
CID 172790212
bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 162511778
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate
CID 171615667
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate
CID 126664994

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate) (CID 141175726) is 1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate) is CCCCCCCCCCCC[n+]1ccc(-c2cc[nH+]cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is CUNVYVLTQBYFKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H33N2.2CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-24-19-14-22(15-20-24)21-12-16-23-17-13-21;2*2-1(3,4)8(5,6)7/h12-17,19-20H,2-11,18H2,1H3;2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)?
1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 624.67 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 141175726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).