4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one

C17H24NO2+ — CID 58153119

IUPAC4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one
SMILESCC(=O)CC[N+]1=C(C)C(C)(C)c2cc(CCO)ccc21
InChIInChI=1S/C17H24NO2/c1-12(20)7-9-18-13(2)17(3,4)15-11-14(8-10-19)5-6-16(15)18/h5-6,11,19H,7-10H2,1-4H3/q+1
InChIKeyIURCXFIBASUCEQ-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.60
Rot. Bonds5

About 4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one

4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one (PubChem CID 58153119) has the molecular formula C17H24NO2+ and a molecular weight of 274.38 g/mol. Its IUPAC name is 4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one
PubChem CID58153119
Molecular FormulaC17H24NO2+
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one
SMILESCC(=O)CC[N+]1=C(C)C(C)(C)c2cc(CCO)ccc21
InChIInChI=1S/C17H24NO2/c1-12(20)7-9-18-13(2)17(3,4)15-11-14(8-10-19)5-6-16(15)18/h5-6,11,19H,7-10H2,1-4H3/q+1
InChIKeyIURCXFIBASUCEQ-UHFFFAOYSA-N
XLogP2.60
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one?
The IUPAC name of 4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one (CID 58153119) is 4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one.
What is the SMILES notation for 4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one?
The canonical SMILES for 4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one is CC(=O)CC[N+]1=C(C)C(C)(C)c2cc(CCO)ccc21.
What is the InChIKey of 4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one?
The InChIKey is IURCXFIBASUCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24NO2/c1-12(20)7-9-18-13(2)17(3,4)15-11-14(8-10-19)5-6-16(15)18/h5-6,11,19H,7-10H2,1-4H3/q+1.
What are the key properties of 4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one?
4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one has a molecular weight of 274.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one is sourced from PubChem (CID 58153119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).