5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium

C12H20NO+ — CID 58051714

IUPAC5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium
SMILESCc1ccc([C@@H](C)C(C)(C)C)c[n+]1O
InChIInChI=1S/C12H20NO/c1-9-6-7-11(8-13(9)14)10(2)12(3,4)5/h6-8,10,14H,1-5H3/q+1/t10-/m1/s1
InChIKeyBLENMCHJRLHPCT-SNVBAGLBSA-N
MW194.30 g/mol
LogP2.67
Rot. Bonds1

About 5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium

5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium (PubChem CID 58051714) has the molecular formula C12H20NO+ and a molecular weight of 194.30 g/mol. Its IUPAC name is 5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium.

Molecular Properties

Compound Name5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium
PubChem CID58051714
Molecular FormulaC12H20NO+
Molecular Weight194.30 g/mol
Exact Mass194.15
IUPAC Name5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium
SMILESCc1ccc([C@@H](C)C(C)(C)C)c[n+]1O
InChIInChI=1S/C12H20NO/c1-9-6-7-11(8-13(9)14)10(2)12(3,4)5/h6-8,10,14H,1-5H3/q+1/t10-/m1/s1
InChIKeyBLENMCHJRLHPCT-SNVBAGLBSA-N
XLogP2.67
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethanamine
CID 58403061
1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene
CID 58051727
1-hydroxy-2-methyl-5-(2,3,3-trimethylbutyl)pyridin-1-ium
CID 167149050
1-(3,3-dimethylbutan-2-yl)-4-ethylbenzene
CID 59048816
1-(3,3-dimethylbutan-2-yl)-4-iodobenzene
CID 176738844
1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene
CID 11489581
5-(3,3-dimethylbutan-2-yl)-2-methylpyridine
CID 59623693
1-hydroxy-5-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyridin-1-ium
CID 91802255
1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 134170918
2-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 154534897
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone
CID 159142469
(1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol
CID 134172160

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium?
The IUPAC name of 5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium (CID 58051714) is 5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium.
What is the SMILES notation for 5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium?
The canonical SMILES for 5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium is Cc1ccc([C@@H](C)C(C)(C)C)c[n+]1O.
What is the InChIKey of 5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium?
The InChIKey is BLENMCHJRLHPCT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20NO/c1-9-6-7-11(8-13(9)14)10(2)12(3,4)5/h6-8,10,14H,1-5H3/q+1/t10-/m1/s1.
What are the key properties of 5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium?
5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium has a molecular weight of 194.30 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium is sourced from PubChem (CID 58051714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).