1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine

C21H39N4O2+ — CID 166148935

IUPAC1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine
SMILESCC1(C)CC(n2cc[n+](C3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O
InChIInChI=1S/C21H39N4O2/c1-18(2)11-16(12-19(3,4)24(18)26)22-9-10-23(15-22)17-13-20(5,6)25(27)21(7,8)14-17/h9-10,15-17,26-27H,11-14H2,1-8H3/q+1
InChIKeyNXQKQLNZMNXAKF-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.94
Rot. Bonds2

About 1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine

1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine (PubChem CID 166148935) has the molecular formula C21H39N4O2+ and a molecular weight of 379.57 g/mol. Its IUPAC name is 1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine.

Molecular Properties

Compound Name1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine
PubChem CID166148935
Molecular FormulaC21H39N4O2+
Molecular Weight379.57 g/mol
Exact Mass379.31
IUPAC Name1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine
SMILESCC1(C)CC(n2cc[n+](C3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O
InChIInChI=1S/C21H39N4O2/c1-18(2)11-16(12-19(3,4)24(18)26)22-9-10-23(15-22)17-13-20(5,6)25(27)21(7,8)14-17/h9-10,15-17,26-27H,11-14H2,1-8H3/q+1
InChIKeyNXQKQLNZMNXAKF-UHFFFAOYSA-N
XLogP3.94
TPSA55.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine?
The IUPAC name of 1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine (CID 166148935) is 1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine.
What is the SMILES notation for 1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine?
The canonical SMILES for 1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine is CC1(C)CC(n2cc[n+](C3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O.
What is the InChIKey of 1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine?
The InChIKey is NXQKQLNZMNXAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N4O2/c1-18(2)11-16(12-19(3,4)24(18)26)22-9-10-23(15-22)17-13-20(5,6)25(27)21(7,8)14-17/h9-10,15-17,26-27H,11-14H2,1-8H3/q+1.
What are the key properties of 1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine?
1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine has a molecular weight of 379.57 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)imidazol-1-ium-1-yl]-2,2,6,6-tetramethylpiperidine is sourced from PubChem (CID 166148935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).