6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid

C46H73N2O16S+ — CID 89118531

IUPAC6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCC(=O)O)c2ccc(SOOO)cc21
InChIInChI=1S/C46H72N2O16S/c1-46(42-39-41(65-64-63-51)12-13-43(42)48(17-8-4-7-11-45(49)50)44(46)14-16-47-40-9-5-3-6-10-40)15-18-53-21-22-55-25-26-57-29-30-59-33-34-61-37-38-62-36-35-60-32-31-58-28-27-56-24-23-54-20-19-52-2/h3,5-6,9-10,12-14,16,39H,4,7-8,11,15,17-38H2,1-2H3,(H2,49,50,51)/p+1
InChIKeyMIISSJCJIYATNE-UHFFFAOYSA-O
MW942.15 g/mol
LogP5.94
Rot. Bonds45

About 6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid

6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 89118531) has the molecular formula C46H73N2O16S+ and a molecular weight of 942.15 g/mol. Its IUPAC name is 6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
PubChem CID89118531
Molecular FormulaC46H73N2O16S+
Molecular Weight942.15 g/mol
Exact Mass941.47
IUPAC Name6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCC(=O)O)c2ccc(SOOO)cc21
InChIInChI=1S/C46H72N2O16S/c1-46(42-39-41(65-64-63-51)12-13-43(42)48(17-8-4-7-11-45(49)50)44(46)14-16-47-40-9-5-3-6-10-40)15-18-53-21-22-55-25-26-57-29-30-59-33-34-61-37-38-62-36-35-60-32-31-58-28-27-56-24-23-54-20-19-52-2/h3,5-6,9-10,12-14,16,39H,4,7-8,11,15,17-38H2,1-2H3,(H2,49,50,51)/p+1
InChIKeyMIISSJCJIYATNE-UHFFFAOYSA-O
XLogP5.94
TPSA192.56 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds45
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.15
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid
CID 89016821
3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid
CID 89118528
3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate
CID 172858499
4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid
CID 88553596
2-[5-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylperoxy]ethyl]-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylperoxy]ethyl]-3-methylindole-5-sulfonate;ethene;triethylazanium
CID 157157768
2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium
CID 86589125
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 121393131
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate
CID 140616163
sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 86639981
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 90386301
6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid
CID 90396134
6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid (CID 89118531) is 6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCC(=O)O)c2ccc(SOOO)cc21.
What is the InChIKey of 6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid?
The InChIKey is MIISSJCJIYATNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H72N2O16S/c1-46(42-39-41(65-64-63-51)12-13-43(42)48(17-8-4-7-11-45(49)50)44(46)14-16-47-40-9-5-3-6-10-40)15-18-53-21-22-55-25-26-57-29-30-59-33-34-61-37-38-62-36-35-60-32-31-58-28-27-56-24-23-54-20-19-52-2/h3,5-6,9-10,12-14,16,39H,4,7-8,11,15,17-38H2,1-2H3,(H2,49,50,51)/p+1.
What are the key properties of 6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid?
6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 942.15 g/mol, XLogP of 5.94, 45 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-2-anilinoethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 89118531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).