2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione

C18H28NO2+ — CID 4301312

IUPAC2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione
SMILESCC(C)(C)C(=O)CC(CC(=O)C(C)(C)C)c1cc[nH+]cc1
InChIInChI=1S/C18H27NO2/c1-17(2,3)15(20)11-14(12-16(21)18(4,5)6)13-7-9-19-10-8-13/h7-10,14H,11-12H2,1-6H3/p+1
InChIKeyVJVHUDCBGGIHBX-UHFFFAOYSA-O
MW290.43 g/mol
LogP3.59
Rot. Bonds5

About 2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione

2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione (PubChem CID 4301312) has the molecular formula C18H28NO2+ and a molecular weight of 290.43 g/mol. Its IUPAC name is 2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione.

Molecular Properties

Compound Name2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione
PubChem CID4301312
Molecular FormulaC18H28NO2+
Molecular Weight290.43 g/mol
Exact Mass290.21
IUPAC Name2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione
SMILESCC(C)(C)C(=O)CC(CC(=O)C(C)(C)C)c1cc[nH+]cc1
InChIInChI=1S/C18H27NO2/c1-17(2,3)15(20)11-14(12-16(21)18(4,5)6)13-7-9-19-10-8-13/h7-10,14H,11-12H2,1-6H3/p+1
InChIKeyVJVHUDCBGGIHBX-UHFFFAOYSA-O
XLogP3.59
TPSA48.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione?
The IUPAC name of 2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione (CID 4301312) is 2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione.
What is the SMILES notation for 2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione?
The canonical SMILES for 2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione is CC(C)(C)C(=O)CC(CC(=O)C(C)(C)C)c1cc[nH+]cc1.
What is the InChIKey of 2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione?
The InChIKey is VJVHUDCBGGIHBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27NO2/c1-17(2,3)15(20)11-14(12-16(21)18(4,5)6)13-7-9-19-10-8-13/h7-10,14H,11-12H2,1-6H3/p+1.
What are the key properties of 2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione?
2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione has a molecular weight of 290.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8,8-tetramethyl-5-pyridin-1-ium-4-ylnonane-3,7-dione is sourced from PubChem (CID 4301312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).