1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid

C16H22NO2+ — CID 58526611

IUPAC1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid
SMILESCCCC[N+]1=C(C)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C16H21NO2/c1-5-6-9-17-11(2)16(3,4)13-10-12(15(18)19)7-8-14(13)17/h7-8,10H,5-6,9H2,1-4H3/p+1
InChIKeyNUFDSZIAIMNCKQ-UHFFFAOYSA-O
MW260.36 g/mol
LogP3.58
Rot. Bonds4

About 1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid

1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid (PubChem CID 58526611) has the molecular formula C16H22NO2+ and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid
PubChem CID58526611
Molecular FormulaC16H22NO2+
Molecular Weight260.36 g/mol
Exact Mass260.16
IUPAC Name1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid
SMILESCCCC[N+]1=C(C)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C16H21NO2/c1-5-6-9-17-11(2)16(3,4)13-10-12(15(18)19)7-8-14(13)17/h7-8,10H,5-6,9H2,1-4H3/p+1
InChIKeyNUFDSZIAIMNCKQ-UHFFFAOYSA-O
XLogP3.58
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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
2'-methyl-1'-propylspiro[cyclohexane-1,3'-indol-1-ium]-5'-carboxylic acid
CID 20641163
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
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
1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid
CID 171764971
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid
CID 14117639
trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide
CID 166048355
(2Z)-1-butyl-2-[(2Z)-2-[3-[(E)-2-(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid
CID 23639261
2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid?
The IUPAC name of 1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid (CID 58526611) is 1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid.
What is the SMILES notation for 1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid?
The canonical SMILES for 1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid is CCCC[N+]1=C(C)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid?
The InChIKey is NUFDSZIAIMNCKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21NO2/c1-5-6-9-17-11(2)16(3,4)13-10-12(15(18)19)7-8-14(13)17/h7-8,10H,5-6,9H2,1-4H3/p+1.
What are the key properties of 1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid?
1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid has a molecular weight of 260.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 58526611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).