6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid

C20H28F2NO2+ — CID 68810668

IUPAC6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid
SMILESCCCCC1(C)C(C)=[N+](CCCCCC(=O)O)c2c(F)cc(F)cc21
InChIInChI=1S/C20H27F2NO2/c1-4-5-10-20(3)14(2)23(11-8-6-7-9-18(24)25)19-16(20)12-15(21)13-17(19)22/h12-13H,4-11H2,1-3H3/p+1
InChIKeyAIIITHWUJUDODQ-UHFFFAOYSA-O
MW352.45 g/mol
LogP5.18
Rot. Bonds9

About 6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid

6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid (PubChem CID 68810668) has the molecular formula C20H28F2NO2+ and a molecular weight of 352.45 g/mol. Its IUPAC name is 6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid
PubChem CID68810668
Molecular FormulaC20H28F2NO2+
Molecular Weight352.45 g/mol
Exact Mass352.21
IUPAC Name6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid
SMILESCCCCC1(C)C(C)=[N+](CCCCCC(=O)O)c2c(F)cc(F)cc21
InChIInChI=1S/C20H27F2NO2/c1-4-5-10-20(3)14(2)23(11-8-6-7-9-18(24)25)19-16(20)12-15(21)13-17(19)22/h12-13H,4-11H2,1-3H3/p+1
InChIKeyAIIITHWUJUDODQ-UHFFFAOYSA-O
XLogP5.18
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 55.18
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'}

Analyze 6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid with MolForge

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Related Compounds

1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 143619358
6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 172819480
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
CID 58152995
4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422450
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
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
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
CID 16718310
CID 87129001
CID 87129001

Frequently Asked Questions

What is the IUPAC name of 6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid?
The IUPAC name of 6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid (CID 68810668) is 6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid?
The canonical SMILES for 6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid is CCCCC1(C)C(C)=[N+](CCCCCC(=O)O)c2c(F)cc(F)cc21.
What is the InChIKey of 6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid?
The InChIKey is AIIITHWUJUDODQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27F2NO2/c1-4-5-10-20(3)14(2)23(11-8-6-7-9-18(24)25)19-16(20)12-15(21)13-17(19)22/h12-13H,4-11H2,1-3H3/p+1.
What are the key properties of 6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid?
6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid has a molecular weight of 352.45 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butyl-5,7-difluoro-2,3-dimethylindol-1-ium-1-yl)hexanoic acid is sourced from PubChem (CID 68810668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).