6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid

C22H31F3NO5S+ — CID 143619374

IUPAC6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2cc(C)cc(C(F)(F)F)c2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C22H30F3NO5S/c1-15-13-17(22(23,24)25)20-18(14-15)26(11-7-4-5-9-19(27)28)16(2)21(20,3)10-6-8-12-32(29,30)31/h13-14H,4-12H2,1-3H3,(H-,27,28,29,30,31)/p+1
InChIKeyJYLMEIVTDGAWQN-UHFFFAOYSA-O
MW478.55 g/mol
LogP5.09
Rot. Bonds11

About 6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid

6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 143619374) has the molecular formula C22H31F3NO5S+ and a molecular weight of 478.55 g/mol. Its IUPAC name is 6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid
PubChem CID143619374
Molecular FormulaC22H31F3NO5S+
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2cc(C)cc(C(F)(F)F)c2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C22H30F3NO5S/c1-15-13-17(22(23,24)25)20-18(14-15)26(11-7-4-5-9-19(27)28)16(2)21(20,3)10-6-8-12-32(29,30)31/h13-14H,4-12H2,1-3H3,(H-,27,28,29,30,31)/p+1
InChIKeyJYLMEIVTDGAWQN-UHFFFAOYSA-O
XLogP5.09
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
CID 16718310
6-[4,7-difluoro-2,3,5,6-tetramethyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 143619358
4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422450
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 73173852
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
6-[2-[5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid
CID 73173818
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
6-[1-(5-carboxypentyl)-4,5,6-triiodo-2,3-dimethylindol-1-ium-3-yl]hexanoic acid;6-(4,6-dibromo-2,3-dimethylindol-3-yl)hexanoic acid;bis(6-(4,6-diiodo-2,3-dimethylindol-3-yl)hexanoic acid);bis(4,6-diiodo-2,3,3-trimethylindole);bis(sulfur trioxide);6-(4,5,6-tribromo-2,3-dimethylindol-3-yl)hexanoic acid;6-(4,5,6-triiodo-2,3-dimethylindol-3-yl)hexanoic acid;6-[4,5,6-triiodo-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid;4,5,6-triiodo-2,3,3-trimethylindole
CID 158614019

Frequently Asked Questions

What is the IUPAC name of 6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid (CID 143619374) is 6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid is CC1=[N+](CCCCCC(=O)O)c2cc(C)cc(C(F)(F)F)c2C1(C)CCCCS(=O)(=O)O.
What is the InChIKey of 6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid?
The InChIKey is JYLMEIVTDGAWQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30F3NO5S/c1-15-13-17(22(23,24)25)20-18(14-15)26(11-7-4-5-9-19(27)28)16(2)21(20,3)10-6-8-12-32(29,30)31/h13-14H,4-12H2,1-3H3,(H-,27,28,29,30,31)/p+1.
What are the key properties of 6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid?
6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 478.55 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 143619374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).