1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate

C19H18F12N2P2 — CID 46889460

IUPAC1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate
SMILESC=C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C19H18N2.2F6P/c1-2-20-12-8-18(9-13-20)19-10-14-21(15-11-19)16-17-6-4-3-5-7-17;2*1-7(2,3,4,5)6/h2-15H,1,16H2;;/q+2;2*-1
InChIKeyHAUFICZHBSNRNH-UHFFFAOYSA-N
MW564.29 g/mol
LogP9.84
Rot. Bonds4

About 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate

1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate (PubChem CID 46889460) has the molecular formula C19H18F12N2P2 and a molecular weight of 564.29 g/mol. Its IUPAC name is 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate.

Molecular Properties

Compound Name1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate
PubChem CID46889460
Molecular FormulaC19H18F12N2P2
Molecular Weight564.29 g/mol
Exact Mass564.08
IUPAC Name1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate
SMILESC=C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C19H18N2.2F6P/c1-2-20-12-8-18(9-13-20)19-10-14-21(15-11-19)16-17-6-4-3-5-7-17;2*1-7(2,3,4,5)6/h2-15H,1,16H2;;/q+2;2*-1
InChIKeyHAUFICZHBSNRNH-UHFFFAOYSA-N
XLogP9.84
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.29
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate?
The IUPAC name of 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate (CID 46889460) is 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate.
What is the SMILES notation for 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate?
The canonical SMILES for 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate is C=C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate?
The InChIKey is HAUFICZHBSNRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2.2F6P/c1-2-20-12-8-18(9-13-20)19-10-14-21(15-11-19)16-17-6-4-3-5-7-17;2*1-7(2,3,4,5)6/h2-15H,1,16H2;;/q+2;2*-1.
What are the key properties of 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate?
1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate has a molecular weight of 564.29 g/mol, XLogP of 9.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1-ethenylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate is sourced from PubChem (CID 46889460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).