1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate

C45H48F36N6P6 — CID 46889627

IUPAC1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate
SMILESCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)c3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C45H48N6.6F6P/c1-4-46-19-7-40(8-20-46)43-13-25-49(26-14-43)34-37-31-38(35-50-27-15-44(16-28-50)41-9-21-47(5-2)22-10-41)33-39(32-37)36-51-29-17-45(18-30-51)42-11-23-48(6-3)24-12-42;6*1-7(2,3,4,5)6/h7-33H,4-6,34-36H2,1-3H3;;;;;;/q+6;6*-1
InChIKeyMFDLUURYRYLOIS-UHFFFAOYSA-N
MW1542.69 g/mol
LogP25.91
Rot. Bonds12

About 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate

1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate (PubChem CID 46889627) has the molecular formula C45H48F36N6P6 and a molecular weight of 1542.69 g/mol. Its IUPAC name is 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate.

Molecular Properties

Compound Name1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate
PubChem CID46889627
Molecular FormulaC45H48F36N6P6
Molecular Weight1542.69 g/mol
Exact Mass1542.18
IUPAC Name1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate
SMILESCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)c3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C45H48N6.6F6P/c1-4-46-19-7-40(8-20-46)43-13-25-49(26-14-43)34-37-31-38(35-50-27-15-44(16-28-50)41-9-21-47(5-2)22-10-41)33-39(32-37)36-51-29-17-45(18-30-51)42-11-23-48(6-3)24-12-42;6*1-7(2,3,4,5)6/h7-33H,4-6,34-36H2,1-3H3;;;;;;/q+6;6*-1
InChIKeyMFDLUURYRYLOIS-UHFFFAOYSA-N
XLogP25.91
TPSA23.28 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001542.69
LogP ≤ 525.91
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-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate?
The IUPAC name of 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate (CID 46889627) is 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate.
What is the SMILES notation for 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate?
The canonical SMILES for 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate is CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)c3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate?
The InChIKey is MFDLUURYRYLOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N6.6F6P/c1-4-46-19-7-40(8-20-46)43-13-25-49(26-14-43)34-37-31-38(35-50-27-15-44(16-28-50)41-9-21-47(5-2)22-10-41)33-39(32-37)36-51-29-17-45(18-30-51)42-11-23-48(6-3)24-12-42;6*1-7(2,3,4,5)6/h7-33H,4-6,34-36H2,1-3H3;;;;;;/q+6;6*-1.
What are the key properties of 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate?
1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate has a molecular weight of 1542.69 g/mol, XLogP of 25.91, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate is sourced from PubChem (CID 46889627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).