ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane

C12H24NO+ — CID 167560316

IUPACethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane
SMILESCC.CCC.Cc1cc[n+](O)c(C)c1
InChIInChI=1S/C7H10NO.C3H8.C2H6/c1-6-3-4-8(9)7(2)5-6;1-3-2;1-2/h3-5,9H,1-2H3;3H2,1-2H3;1-2H3/q+1;;
InChIKeyDOMABOBXMNEQAW-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.27
Rot. Bonds

About ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane

ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane (PubChem CID 167560316) has the molecular formula C12H24NO+ and a molecular weight of 198.33 g/mol. Its IUPAC name is ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane.

Molecular Properties

Compound Nameethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane
PubChem CID167560316
Molecular FormulaC12H24NO+
Molecular Weight198.33 g/mol
Exact Mass198.19
IUPAC Nameethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane
SMILESCC.CCC.Cc1cc[n+](O)c(C)c1
InChIInChI=1S/C7H10NO.C3H8.C2H6/c1-6-3-4-8(9)7(2)5-6;1-3-2;1-2/h3-5,9H,1-2H3;3H2,1-2H3;1-2H3/q+1;;
InChIKeyDOMABOBXMNEQAW-UHFFFAOYSA-N
XLogP3.27
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane?
The IUPAC name of ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane (CID 167560316) is ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane.
What is the SMILES notation for ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane?
The canonical SMILES for ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane is CC.CCC.Cc1cc[n+](O)c(C)c1.
What is the InChIKey of ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane?
The InChIKey is DOMABOBXMNEQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO.C3H8.C2H6/c1-6-3-4-8(9)7(2)5-6;1-3-2;1-2/h3-5,9H,1-2H3;3H2,1-2H3;1-2H3/q+1;;.
What are the key properties of ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane?
ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane has a molecular weight of 198.33 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-hydroxy-2,4-dimethylpyridin-1-ium;propane is sourced from PubChem (CID 167560316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).