4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate

C27H30F12N4P2 — CID 11115178

IUPAC4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc(-c2cc[n+](CCCCCCC[n+]3ccc(-c4ccncc4)cc3)cc2)ccn1
InChIInChI=1S/C27H30N4.2F6P/c1(2-4-18-30-20-10-26(11-21-30)24-6-14-28-15-7-24)3-5-19-31-22-12-27(13-23-31)25-8-16-29-17-9-25;2*1-7(2,3,4,5)6/h6-17,20-23H,1-5,18-19H2;;/q+2;2*-1
InChIKeyCXBZXRAMTPKPNJ-UHFFFAOYSA-N
MW700.49 g/mol
LogP11.80
Rot. Bonds10

About 4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate

4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate (PubChem CID 11115178) has the molecular formula C27H30F12N4P2 and a molecular weight of 700.49 g/mol. Its IUPAC name is 4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate.

Molecular Properties

Compound Name4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate
PubChem CID11115178
Molecular FormulaC27H30F12N4P2
Molecular Weight700.49 g/mol
Exact Mass700.18
IUPAC Name4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc(-c2cc[n+](CCCCCCC[n+]3ccc(-c4ccncc4)cc3)cc2)ccn1
InChIInChI=1S/C27H30N4.2F6P/c1(2-4-18-30-20-10-26(11-21-30)24-6-14-28-15-7-24)3-5-19-31-22-12-27(13-23-31)25-8-16-29-17-9-25;2*1-7(2,3,4,5)6/h6-17,20-23H,1-5,18-19H2;;/q+2;2*-1
InChIKeyCXBZXRAMTPKPNJ-UHFFFAOYSA-N
XLogP11.80
TPSA33.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.49
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-pyridin-4-yl-1-[6-(4-pyridin-4-ylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium
CID 11006947
1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
CID 177370087
4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881
1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
CID 174776003
1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
CID 14219812
4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate
CID 11700906
3,5,8,10,13,15,18,20,23,25,28,30,33,35,38,40,41,43,45,47,51,53,55,57,59,61,63,65,67,69,71,73-dotriacontazapentacosacyclo[35.3.3.36,7.311,12.316,17.321,22.326,27.331,32.22,41.236,43.13,40.15,8.110,13.115,18.120,23.125,28.130,33.135,38.145,51.147,73.153,55.157,59.161,63.165,67.169,71]octacontane-44,46,48,49,50,52,54,56,58,60,62,64,66,68,70,72-hexadecone;4-pyridin-4-yl-1-[6-(4-pyridin-4-ylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium;dibromide
CID 53343424
9-[10-(4-pyridin-4-ylpyridin-1-ium-1-yl)decyl]carbazole
CID 71416434
2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine
CID 102410007
ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium
CID 142013032
1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 101013957
1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride
CID 11734241

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate?
The IUPAC name of 4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate (CID 11115178) is 4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate.
What is the SMILES notation for 4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate?
The canonical SMILES for 4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc(-c2cc[n+](CCCCCCC[n+]3ccc(-c4ccncc4)cc3)cc2)ccn1.
What is the InChIKey of 4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate?
The InChIKey is CXBZXRAMTPKPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4.2F6P/c1(2-4-18-30-20-10-26(11-21-30)24-6-14-28-15-7-24)3-5-19-31-22-12-27(13-23-31)25-8-16-29-17-9-25;2*1-7(2,3,4,5)6/h6-17,20-23H,1-5,18-19H2;;/q+2;2*-1.
What are the key properties of 4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate?
4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate has a molecular weight of 700.49 g/mol, XLogP of 11.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate is sourced from PubChem (CID 11115178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).