1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium

C24H25F12N2+ — CID 59400469

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium
SMILESCCC(CC(C)c1cc[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1)c1ccncc1
InChIInChI=1S/C24H25F12N2/c1-3-16(18-4-9-37-10-5-18)14-15(2)17-6-11-38(12-7-17)13-8-20(27,28)22(31,32)24(35,36)23(33,34)21(29,30)19(25)26/h4-7,9-12,15-16,19H,3,8,13-14H2,1-2H3/q+1
InChIKeyOOIZKIQFFCGFFY-UHFFFAOYSA-N
MW569.45 g/mol
LogP7.89
Rot. Bonds13

About 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium

1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium (PubChem CID 59400469) has the molecular formula C24H25F12N2+ and a molecular weight of 569.45 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium
PubChem CID59400469
Molecular FormulaC24H25F12N2+
Molecular Weight569.45 g/mol
Exact Mass569.18
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium
SMILESCCC(CC(C)c1cc[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1)c1ccncc1
InChIInChI=1S/C24H25F12N2/c1-3-16(18-4-9-37-10-5-18)14-15(2)17-6-11-38(12-7-17)13-8-20(27,28)22(31,32)24(35,36)23(33,34)21(29,30)19(25)26/h4-7,9-12,15-16,19H,3,8,13-14H2,1-2H3/q+1
InChIKeyOOIZKIQFFCGFFY-UHFFFAOYSA-N
XLogP7.89
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.45
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium (CID 59400469) is 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium is CCC(CC(C)c1cc[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1)c1ccncc1.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium?
The InChIKey is OOIZKIQFFCGFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F12N2/c1-3-16(18-4-9-37-10-5-18)14-15(2)17-6-11-38(12-7-17)13-8-20(27,28)22(31,32)24(35,36)23(33,34)21(29,30)19(25)26/h4-7,9-12,15-16,19H,3,8,13-14H2,1-2H3/q+1.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium?
1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium has a molecular weight of 569.45 g/mol, XLogP of 7.89, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium is sourced from PubChem (CID 59400469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).