5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione

C18H28NO3+ — CID 126957324

IUPAC5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione
SMILESCC(C)(C)C(=O)CC(CC(=O)C(C)(C)C)c1cc[n+](O)cc1
InChIInChI=1S/C18H28NO3/c1-17(2,3)15(20)11-14(12-16(21)18(4,5)6)13-7-9-19(22)10-8-13/h7-10,14,22H,11-12H2,1-6H3/q+1
InChIKeyOATPRYDYHMDJRG-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.31
Rot. Bonds5

About 5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione

5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione (PubChem CID 126957324) has the molecular formula C18H28NO3+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione.

Molecular Properties

Compound Name5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione
PubChem CID126957324
Molecular FormulaC18H28NO3+
Molecular Weight306.43 g/mol
Exact Mass306.21
IUPAC Name5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione
SMILESCC(C)(C)C(=O)CC(CC(=O)C(C)(C)C)c1cc[n+](O)cc1
InChIInChI=1S/C18H28NO3/c1-17(2,3)15(20)11-14(12-16(21)18(4,5)6)13-7-9-19(22)10-8-13/h7-10,14,22H,11-12H2,1-6H3/q+1
InChIKeyOATPRYDYHMDJRG-UHFFFAOYSA-N
XLogP3.31
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione?
The IUPAC name of 5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione (CID 126957324) is 5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione.
What is the SMILES notation for 5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione?
The canonical SMILES for 5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione is CC(C)(C)C(=O)CC(CC(=O)C(C)(C)C)c1cc[n+](O)cc1.
What is the InChIKey of 5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione?
The InChIKey is OATPRYDYHMDJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO3/c1-17(2,3)15(20)11-14(12-16(21)18(4,5)6)13-7-9-19(22)10-8-13/h7-10,14,22H,11-12H2,1-6H3/q+1.
What are the key properties of 5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione?
5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione has a molecular weight of 306.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxypyridin-1-ium-4-yl)-2,2,8,8-tetramethylnonane-3,7-dione is sourced from PubChem (CID 126957324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).