1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate

C20H21BrF12N2P2 — CID 15883222

IUPAC1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate
SMILESCC[n+]1ccc(-c2cc[n+](Cc3ccc(CBr)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H21BrN2.2F6P/c1-2-22-11-7-19(8-12-22)20-9-13-23(14-10-20)16-18-5-3-17(15-21)4-6-18;2*1-7(2,3,4,5)6/h3-14H,2,15-16H2,1H3;;/q+2;2*-1
InChIKeyMKFPXSSDHLGKJK-UHFFFAOYSA-N
MW659.23 g/mol
LogP10.66
Rot. Bonds5

About 1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate

1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate (PubChem CID 15883222) has the molecular formula C20H21BrF12N2P2 and a molecular weight of 659.23 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate.

Molecular Properties

Compound Name1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate
PubChem CID15883222
Molecular FormulaC20H21BrF12N2P2
Molecular Weight659.23 g/mol
Exact Mass658.02
IUPAC Name1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate
SMILESCC[n+]1ccc(-c2cc[n+](Cc3ccc(CBr)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H21BrN2.2F6P/c1-2-22-11-7-19(8-12-22)20-9-13-23(14-10-20)16-18-5-3-17(15-21)4-6-18;2*1-7(2,3,4,5)6/h3-14H,2,15-16H2,1H3;;/q+2;2*-1
InChIKeyMKFPXSSDHLGKJK-UHFFFAOYSA-N
XLogP10.66
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.23
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate?
The IUPAC name of 1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate (CID 15883222) is 1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate.
What is the SMILES notation for 1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate?
The canonical SMILES for 1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate is CC[n+]1ccc(-c2cc[n+](Cc3ccc(CBr)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate?
The InChIKey is MKFPXSSDHLGKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2.2F6P/c1-2-22-11-7-19(8-12-22)20-9-13-23(14-10-20)16-18-5-3-17(15-21)4-6-18;2*1-7(2,3,4,5)6/h3-14H,2,15-16H2,1H3;;/q+2;2*-1.
What are the key properties of 1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate?
1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate has a molecular weight of 659.23 g/mol, XLogP of 10.66, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(bromomethyl)phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium dihexafluorophosphate is sourced from PubChem (CID 15883222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).