6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid

C19H28NO2+ — CID 58152995

IUPAC6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
SMILESCCc1ccc2c(c1)C(C)(C)C(C)=[N+]2CCCCCC(=O)O
InChIInChI=1S/C19H27NO2/c1-5-15-10-11-17-16(13-15)19(3,4)14(2)20(17)12-8-6-7-9-18(21)22/h10-11,13H,5-9,12H2,1-4H3/p+1
InChIKeyMEFNPPZUEVJFRO-UHFFFAOYSA-O
MW302.44 g/mol
LogP4.29
Rot. Bonds7

About 6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid

6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid (PubChem CID 58152995) has the molecular formula C19H28NO2+ and a molecular weight of 302.44 g/mol. Its IUPAC name is 6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
PubChem CID58152995
Molecular FormulaC19H28NO2+
Molecular Weight302.44 g/mol
Exact Mass302.21
IUPAC Name6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
SMILESCCc1ccc2c(c1)C(C)(C)C(C)=[N+]2CCCCCC(=O)O
InChIInChI=1S/C19H27NO2/c1-5-15-10-11-17-16(13-15)19(3,4)14(2)20(17)12-8-6-7-9-18(21)22/h10-11,13H,5-9,12H2,1-4H3/p+1
InChIKeyMEFNPPZUEVJFRO-UHFFFAOYSA-O
XLogP4.29
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.29
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

5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
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
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid
CID 14117639
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
4-[5-(2-hydroxyethyl)-2,3,3-trimethylindol-1-ium-1-yl]butan-2-one
CID 58153119
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
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 6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid?
The IUPAC name of 6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid (CID 58152995) is 6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid.
What is the SMILES notation for 6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid?
The canonical SMILES for 6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid is CCc1ccc2c(c1)C(C)(C)C(C)=[N+]2CCCCCC(=O)O.
What is the InChIKey of 6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid?
The InChIKey is MEFNPPZUEVJFRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27NO2/c1-5-15-10-11-17-16(13-15)19(3,4)14(2)20(17)12-8-6-7-9-18(21)22/h10-11,13H,5-9,12H2,1-4H3/p+1.
What are the key properties of 6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid?
6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid has a molecular weight of 302.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid is sourced from PubChem (CID 58152995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).