2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate

C20H22F12N6P2 — CID 11250693

IUPAC2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate
SMILESC[n+]1ccn(Cc2cccc(-c3cccc(Cn4cc[n+](C)c4)n3)n2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H22N6.2F6P/c1-23-9-11-25(15-23)13-17-5-3-7-19(21-17)20-8-4-6-18(22-20)14-26-12-10-24(2)16-26;2*1-7(2,3,4,5)6/h3-12,15-16H,13-14H2,1-2H3;;/q+2;2*-1
InChIKeyUYKNMALMRGLNMU-UHFFFAOYSA-N
MW636.36 g/mol
LogP8.26
Rot. Bonds5

About 2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate

2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate (PubChem CID 11250693) has the molecular formula C20H22F12N6P2 and a molecular weight of 636.36 g/mol. Its IUPAC name is 2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate.

Molecular Properties

Compound Name2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate
PubChem CID11250693
Molecular FormulaC20H22F12N6P2
Molecular Weight636.36 g/mol
Exact Mass636.12
IUPAC Name2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate
SMILESC[n+]1ccn(Cc2cccc(-c3cccc(Cn4cc[n+](C)c4)n3)n2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H22N6.2F6P/c1-23-9-11-25(15-23)13-17-5-3-7-19(21-17)20-8-4-6-18(22-20)14-26-12-10-24(2)16-26;2*1-7(2,3,4,5)6/h3-12,15-16H,13-14H2,1-2H3;;/q+2;2*-1
InChIKeyUYKNMALMRGLNMU-UHFFFAOYSA-N
XLogP8.26
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.36
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate?
The IUPAC name of 2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate (CID 11250693) is 2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate.
What is the SMILES notation for 2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate?
The canonical SMILES for 2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate is C[n+]1ccn(Cc2cccc(-c3cccc(Cn4cc[n+](C)c4)n3)n2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate?
The InChIKey is UYKNMALMRGLNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6.2F6P/c1-23-9-11-25(15-23)13-17-5-3-7-19(21-17)20-8-4-6-18(22-20)14-26-12-10-24(2)16-26;2*1-7(2,3,4,5)6/h3-12,15-16H,13-14H2,1-2H3;;/q+2;2*-1.
What are the key properties of 2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate?
2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate has a molecular weight of 636.36 g/mol, XLogP of 8.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate is sourced from PubChem (CID 11250693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).