8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate)

C25H17F6N3O6S2 — CID 139137627

IUPAC8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1cc(-c2cccc3ccc[nH+]c23)nc(-c2cccc3ccc[nH+]c23)c1
InChIInChI=1S/C23H15N3.2CHF3O3S/c1-6-16-8-4-14-24-22(16)18(10-1)20-12-3-13-21(26-20)19-11-2-7-17-9-5-15-25-23(17)19;2*2-1(3,4)8(5,6)7/h1-15H;2*(H,5,6,7)
InChIKeyHEAMIHHVTZLQNF-UHFFFAOYSA-N
MW633.55 g/mol
LogP4.45
Rot. Bonds2

About 8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate)

8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 139137627) has the molecular formula C25H17F6N3O6S2 and a molecular weight of 633.55 g/mol. Its IUPAC name is 8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate)
PubChem CID139137627
Molecular FormulaC25H17F6N3O6S2
Molecular Weight633.55 g/mol
Exact Mass633.05
IUPAC Name8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1cc(-c2cccc3ccc[nH+]c23)nc(-c2cccc3ccc[nH+]c23)c1
InChIInChI=1S/C23H15N3.2CHF3O3S/c1-6-16-8-4-14-24-22(16)18(10-1)20-12-3-13-21(26-20)19-11-2-7-17-9-5-15-25-23(17)19;2*2-1(3,4)8(5,6)7/h1-15H;2*(H,5,6,7)
InChIKeyHEAMIHHVTZLQNF-UHFFFAOYSA-N
XLogP4.45
TPSA155.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate) with MolForge

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Launch Full Analysis

Related Compounds

Quinolinium dichromate
CID 11465689
N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate
CID 11742533
4-[2-[(2R,6S)-6-(2-quinolin-4-ylethyl)piperidin-2-yl]ethyl]quinoline
CID 122180809
6-[2-[(2R,6S)-6-(2-quinolin-6-ylethyl)piperidin-2-yl]ethyl]quinoline
CID 122180810
[(2R,4S)-2-Benzyl-1-(3,5-bis-trifluoromethyl-benzyl)-piperidin-4-yl]-quinolin-4-ylmethyl-amine
CID 44288770
N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide
CID 140837174
(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine
CID 146676577
N-pyridin-4-yl-2,8-bis(trifluoromethyl)quinolin-4-amine
CID 155513308
N-(2-pyridylmethyl)-2,8-bis(trifluoromethyl)quinolin-4-amine
CID 16728101
N-(3-pyridylmethyl)-2,8-bis(trifluoromethyl)quinolin-4-amine
CID 16728102
(1R)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25259335
(1S)-1-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25259336

Frequently Asked Questions

What is the IUPAC name of 8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate) (CID 139137627) is 8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1cc(-c2cccc3ccc[nH+]c23)nc(-c2cccc3ccc[nH+]c23)c1.
What is the InChIKey of 8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is HEAMIHHVTZLQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3.2CHF3O3S/c1-6-16-8-4-14-24-22(16)18(10-1)20-12-3-13-21(26-20)19-11-2-7-17-9-5-15-25-23(17)19;2*2-1(3,4)8(5,6)7/h1-15H;2*(H,5,6,7).
What are the key properties of 8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate)?
8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 633.55 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinolin-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139137627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).