(2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol

C18H25F7NO+ — CID 2285495

IUPAC(2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol
SMILESC=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[NH+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H24F7NO/c1-11(2)8-13-6-5-7-14(9-12(3)4)26(13)10-15(27)16(19,20)17(21,22)18(23,24)25/h5-6,13-15,27H,1,3,7-10H2,2,4H3/p+1/t13-,14-,15-/m1/s1
InChIKeyDGSKIQFMHNWEFR-RBSFLKMASA-O
MW404.39 g/mol
LogP3.69
Rot. Bonds8

About (2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol

(2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol (PubChem CID 2285495) has the molecular formula C18H25F7NO+ and a molecular weight of 404.39 g/mol. Its IUPAC name is (2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol
PubChem CID2285495
Molecular FormulaC18H25F7NO+
Molecular Weight404.39 g/mol
Exact Mass404.18
IUPAC Name(2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol
SMILESC=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[NH+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H24F7NO/c1-11(2)8-13-6-5-7-14(9-12(3)4)26(13)10-15(27)16(19,20)17(21,22)18(23,24)25/h5-6,13-15,27H,1,3,7-10H2,2,4H3/p+1/t13-,14-,15-/m1/s1
InChIKeyDGSKIQFMHNWEFR-RBSFLKMASA-O
XLogP3.69
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol?
The IUPAC name of (2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol (CID 2285495) is (2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol.
What is the SMILES notation for (2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol?
The canonical SMILES for (2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol is C=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[NH+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol?
The InChIKey is DGSKIQFMHNWEFR-RBSFLKMASA-O. The full InChI is InChI=1S/C18H24F7NO/c1-11(2)8-13-6-5-7-14(9-12(3)4)26(13)10-15(27)16(19,20)17(21,22)18(23,24)25/h5-6,13-15,27H,1,3,7-10H2,2,4H3/p+1/t13-,14-,15-/m1/s1.
What are the key properties of (2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol?
(2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol has a molecular weight of 404.39 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,6S)-2,6-bis(2-methylprop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-3,3,4,4,5,5,5-heptafluoropentan-2-ol is sourced from PubChem (CID 2285495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).