1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate

C20H24F12N2O2P2 — CID 139039988

IUPAC1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
SMILESCOc1ccccc1OC.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C12H14N2.C8H10O2.2F6P/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;1-9-7-5-3-4-6-8(7)10-2;2*1-7(2,3,4,5)6/h3-10H,1-2H3;3-6H,1-2H3;;/q+2;;2*-1
InChIKeyCYWLESXLQJJYJN-UHFFFAOYSA-N
MW614.35 g/mol
LogP9.47
Rot. Bonds3

About 1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate

1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate (PubChem CID 139039988) has the molecular formula C20H24F12N2O2P2 and a molecular weight of 614.35 g/mol. Its IUPAC name is 1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate.

Molecular Properties

Compound Name1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
PubChem CID139039988
Molecular FormulaC20H24F12N2O2P2
Molecular Weight614.35 g/mol
Exact Mass614.11
IUPAC Name1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
SMILESCOc1ccccc1OC.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C12H14N2.C8H10O2.2F6P/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;1-9-7-5-3-4-6-8(7)10-2;2*1-7(2,3,4,5)6/h3-10H,1-2H3;3-6H,1-2H3;;/q+2;;2*-1
InChIKeyCYWLESXLQJJYJN-UHFFFAOYSA-N
XLogP9.47
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.35
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methoxyphenoxy)-3-(piperidin-4-yl)pyridine
CID 44133674
4-[2-(3,4-Dimethoxy-phenyl)-vinyl]-pyridine
CID 703616
2-(2-Fluoro-6-methoxyphenoxy)-3-(piperidin-4-yl)pyridine
CID 44131466
4-[(R)-2-(3-cyclopentyloxy-4-methoxy-phenyl)-2-pyridin-4-yl-ethyl]-pyridine
CID 44282464
2-(3,4-dimethoxyphenyl)-N-methyl-N-(4-pyridinylmethyl)ethanamine
CID 782414
1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium
CID 6157663
1-[4-(2-methoxyphenoxy)-6-methyl-3-pyridinyl]-N,N-dimethylmethanamine
CID 44452747
N,N-dimethyl-1-[6-methyl-4-(2-phenoxyphenoxy)-3-pyridinyl]methanamine
CID 44452935
1-[4-(2-ethoxyphenoxy)-6-methyl-3-pyridinyl]-N,N-dimethylmethanamine
CID 44453119
4-[2-(3,4-Dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide
CID 45049218
4-(3,4-Dimethoxyphenyl)pyridine
CID 612061
4-{4-[4-(4-Methoxy-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-butyl}-pyridine
CID 44327700

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The IUPAC name of 1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate (CID 139039988) is 1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate.
What is the SMILES notation for 1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The canonical SMILES for 1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate is COc1ccccc1OC.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The InChIKey is CYWLESXLQJJYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.C8H10O2.2F6P/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;1-9-7-5-3-4-6-8(7)10-2;2*1-7(2,3,4,5)6/h3-10H,1-2H3;3-6H,1-2H3;;/q+2;;2*-1.
What are the key properties of 1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate has a molecular weight of 614.35 g/mol, XLogP of 9.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate is sourced from PubChem (CID 139039988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).