1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide

C29H25BF15N — CID 139097348

IUPAC1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC[NH+]1C(C)(C)CCCC1(C)C.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18HBF15.C11H23N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-6-12-10(2,3)8-7-9-11(12,4)5/h19H;6-9H2,1-5H3/q-1;/p+1
InChIKeyVXRGWWGOOQNPBR-UHFFFAOYSA-O
MW683.31 g/mol
LogP5.65
Rot. Bonds4

About 1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide

1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139097348) has the molecular formula C29H25BF15N and a molecular weight of 683.31 g/mol. Its IUPAC name is 1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139097348
Molecular FormulaC29H25BF15N
Molecular Weight683.31 g/mol
Exact Mass683.18
IUPAC Name1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC[NH+]1C(C)(C)CCCC1(C)C.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18HBF15.C11H23N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-6-12-10(2,3)8-7-9-11(12,4)5/h19H;6-9H2,1-5H3/q-1;/p+1
InChIKeyVXRGWWGOOQNPBR-UHFFFAOYSA-O
XLogP5.65
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.31
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139097348) is 1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC[NH+]1C(C)(C)CCCC1(C)C.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is VXRGWWGOOQNPBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18HBF15.C11H23N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-6-12-10(2,3)8-7-9-11(12,4)5/h19H;6-9H2,1-5H3/q-1;/p+1.
What are the key properties of 1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 683.31 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,2,6,6-tetramethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139097348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).