5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid

C17H24NO2+ — CID 58174617

IUPAC5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
SMILESCC1=[N+](CCCCC(=O)O)c2ccc(C)cc2C1(C)C
InChIInChI=1S/C17H23NO2/c1-12-8-9-15-14(11-12)17(3,4)13(2)18(15)10-6-5-7-16(19)20/h8-9,11H,5-7,10H2,1-4H3/p+1
InChIKeyKERIXWAVKSWUQB-UHFFFAOYSA-O
MW274.38 g/mol
LogP3.65
Rot. Bonds5

About 5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid

5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid (PubChem CID 58174617) has the molecular formula C17H24NO2+ and a molecular weight of 274.38 g/mol. Its IUPAC name is 5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
PubChem CID58174617
Molecular FormulaC17H24NO2+
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
SMILESCC1=[N+](CCCCC(=O)O)c2ccc(C)cc2C1(C)C
InChIInChI=1S/C17H23NO2/c1-12-8-9-15-14(11-12)17(3,4)13(2)18(15)10-6-5-7-16(19)20/h8-9,11H,5-7,10H2,1-4H3/p+1
InChIKeyKERIXWAVKSWUQB-UHFFFAOYSA-O
XLogP3.65
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
CID 58152995
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289
1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 58526611
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
CID 159882637

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid?
The IUPAC name of 5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid (CID 58174617) is 5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid.
What is the SMILES notation for 5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid?
The canonical SMILES for 5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid is CC1=[N+](CCCCC(=O)O)c2ccc(C)cc2C1(C)C.
What is the InChIKey of 5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid?
The InChIKey is KERIXWAVKSWUQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23NO2/c1-12-8-9-15-14(11-12)17(3,4)13(2)18(15)10-6-5-7-16(19)20/h8-9,11H,5-7,10H2,1-4H3/p+1.
What are the key properties of 5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid?
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid has a molecular weight of 274.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid is sourced from PubChem (CID 58174617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).