6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid

C17H24NO2+ — CID 5032155

IUPAC6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2ccccc2C1(C)C
InChIInChI=1S/C17H23NO2/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20/h6-7,9-10H,4-5,8,11-12H2,1-3H3/p+1
InChIKeyHRZRUURUDZAWAZ-UHFFFAOYSA-O
MW274.38 g/mol
LogP3.73
Rot. Bonds6

About 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid

6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid (PubChem CID 5032155) has the molecular formula C17H24NO2+ and a molecular weight of 274.38 g/mol. Its IUPAC name is 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
PubChem CID5032155
Molecular FormulaC17H24NO2+
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2ccccc2C1(C)C
InChIInChI=1S/C17H23NO2/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20/h6-7,9-10H,4-5,8,11-12H2,1-3H3/p+1
InChIKeyHRZRUURUDZAWAZ-UHFFFAOYSA-O
XLogP3.73
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid?
The IUPAC name of 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid (CID 5032155) is 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid.
What is the SMILES notation for 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid?
The canonical SMILES for 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid is CC1=[N+](CCCCCC(=O)O)c2ccccc2C1(C)C.
What is the InChIKey of 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid?
The InChIKey is HRZRUURUDZAWAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23NO2/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20/h6-7,9-10H,4-5,8,11-12H2,1-3H3/p+1.
What are the key properties of 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid?
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid has a molecular weight of 274.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid is sourced from PubChem (CID 5032155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).