bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate

C36H46F12N2O8P2 — CID 139039157

IUPACbis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate
SMILESCC(C)=O.CC(C)=O.COc1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(OC)c(OC)c(OC)c4)cc3)cc2)cc(OC)c1OC.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C30H34N2O6.2C3H6O.2F6P/c1-33-25-15-21(16-26(34-2)29(25)37-5)19-31-11-7-23(8-12-31)24-9-13-32(14-10-24)20-22-17-27(35-3)30(38-6)28(18-22)36-4;2*1-3(2)4;2*1-7(2,3,4,5)6/h7-18H,19-20H2,1-6H3;2*1-2H3;;/q+2;;;2*-1
InChIKeyGXERZLFUFKOIAG-UHFFFAOYSA-N
MW924.69 g/mol
LogP12.03
Rot. Bonds11

About bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate

bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate (PubChem CID 139039157) has the molecular formula C36H46F12N2O8P2 and a molecular weight of 924.69 g/mol. Its IUPAC name is bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate.

Molecular Properties

Compound Namebis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate
PubChem CID139039157
Molecular FormulaC36H46F12N2O8P2
Molecular Weight924.69 g/mol
Exact Mass924.25
IUPAC Namebis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate
SMILESCC(C)=O.CC(C)=O.COc1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(OC)c(OC)c(OC)c4)cc3)cc2)cc(OC)c1OC.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C30H34N2O6.2C3H6O.2F6P/c1-33-25-15-21(16-26(34-2)29(25)37-5)19-31-11-7-23(8-12-31)24-9-13-32(14-10-24)20-22-17-27(35-3)30(38-6)28(18-22)36-4;2*1-3(2)4;2*1-7(2,3,4,5)6/h7-18H,19-20H2,1-6H3;2*1-2H3;;/q+2;;;2*-1
InChIKeyGXERZLFUFKOIAG-UHFFFAOYSA-N
XLogP12.03
TPSA97.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.69
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-Methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
CID 139030515
2,4-Bis(3,4,5-trimethoxyphenyl)pyridine
CID 90670570
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine
CID 10063428
1-Methyl-4-[[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]methyl]piperazine
CID 156013176
ALK2 inhibitor M4K2127
CID 156017551
1-[4-[4-Methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]-4-propan-2-ylpiperazine
CID 156018317
4-methyl-3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
CID 156019904
4-Methyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
CID 156020494
1-[4-[4-[4-Methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone
CID 156020759
1-(2-Fluoroethyl)-4-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine
CID 156021171
2,5-Di(3,4,5-trimethoxyphenyl)pyridine
CID 67412320
(3E,5E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one
CID 155515678

Frequently Asked Questions

What is the IUPAC name of bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate?
The IUPAC name of bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate (CID 139039157) is bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate.
What is the SMILES notation for bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate?
The canonical SMILES for bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate is CC(C)=O.CC(C)=O.COc1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(OC)c(OC)c(OC)c4)cc3)cc2)cc(OC)c1OC.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate?
The InChIKey is GXERZLFUFKOIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6.2C3H6O.2F6P/c1-33-25-15-21(16-26(34-2)29(25)37-5)19-31-11-7-23(8-12-31)24-9-13-32(14-10-24)20-22-17-27(35-3)30(38-6)28(18-22)36-4;2*1-3(2)4;2*1-7(2,3,4,5)6/h7-18H,19-20H2,1-6H3;2*1-2H3;;/q+2;;;2*-1.
What are the key properties of bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate?
bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate has a molecular weight of 924.69 g/mol, XLogP of 12.03, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate is sourced from PubChem (CID 139039157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).