2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide

C37H49BN2O2 — CID 45049301

IUPAC2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide
SMILESCC1(C)CC([N+](C)(C)CCO)CC(C)(C)[NH+]1[O-].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C13H29N2O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-12(2)9-11(15(5,6)7-8-16)10-13(3,4)14(12)17/h1-20H;11,14,16H,7-10H2,1-6H3/q-1;+1
InChIKeyBPRROKAMEVZPEM-UHFFFAOYSA-N
MW564.62 g/mol
LogP3.22
Rot. Bonds7

About 2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide

2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide (PubChem CID 45049301) has the molecular formula C37H49BN2O2 and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide
PubChem CID45049301
Molecular FormulaC37H49BN2O2
Molecular Weight564.62 g/mol
Exact Mass564.39
IUPAC Name2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide
SMILESCC1(C)CC([N+](C)(C)CCO)CC(C)(C)[NH+]1[O-].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C13H29N2O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-12(2)9-11(15(5,6)7-8-16)10-13(3,4)14(12)17/h1-20H;11,14,16H,7-10H2,1-6H3/q-1;+1
InChIKeyBPRROKAMEVZPEM-UHFFFAOYSA-N
XLogP3.22
TPSA47.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide?
The IUPAC name of 2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide (CID 45049301) is 2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide?
The canonical SMILES for 2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide is CC1(C)CC([N+](C)(C)CCO)CC(C)(C)[NH+]1[O-].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide?
The InChIKey is BPRROKAMEVZPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C13H29N2O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-12(2)9-11(15(5,6)7-8-16)10-13(3,4)14(12)17/h1-20H;11,14,16H,7-10H2,1-6H3/q-1;+1.
What are the key properties of 2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide?
2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide has a molecular weight of 564.62 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide is sourced from PubChem (CID 45049301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).