3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride

C57H89ClN2O16 — CID 166641754

IUPAC3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCN1/C(=C\C=C\C=C\C2=[N+](CCOCCOCCOCCOCCOCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C57H88N2O16.ClH/c1-56(2)49-13-9-11-15-51(49)58(20-23-64-28-31-68-36-39-71-38-35-67-30-27-63-22-19-55(60)61)53(56)17-7-6-8-18-54-57(3,4)50-14-10-12-16-52(50)59(54)21-24-65-29-32-69-37-40-72-43-44-74-47-48-75-46-45-73-42-41-70-34-33-66-26-25-62-5;/h6-18H,19-48H2,1-5H3;1H
InChIKeyUGQMQMLGHBYOHY-UHFFFAOYSA-N
MW1093.79 g/mol
LogP3.20
Rot. Bonds48

About 3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride

3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride (PubChem CID 166641754) has the molecular formula C57H89ClN2O16 and a molecular weight of 1093.79 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride
PubChem CID166641754
Molecular FormulaC57H89ClN2O16
Molecular Weight1093.79 g/mol
Exact Mass1092.59
IUPAC Name3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCN1/C(=C\C=C\C=C\C2=[N+](CCOCCOCCOCCOCCOCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C57H88N2O16.ClH/c1-56(2)49-13-9-11-15-51(49)58(20-23-64-28-31-68-36-39-71-38-35-67-30-27-63-22-19-55(60)61)53(56)17-7-6-8-18-54-57(3,4)50-14-10-12-16-52(50)59(54)21-24-65-29-32-69-37-40-72-43-44-74-47-48-75-46-45-73-42-41-70-34-33-66-26-25-62-5;/h6-18H,19-48H2,1-5H3;1H
InChIKeyUGQMQMLGHBYOHY-UHFFFAOYSA-N
XLogP3.20
TPSA172.77 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride with MolForge

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Related Compounds

2-[2-[2-[2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol chloride
CID 155489774
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]propanoate chloride
CID 155489821
2-[(1Z,3E,5Z)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium chloride
CID 172907502
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindole chloride
CID 155920667
3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 140797647
(2Z)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole chloride
CID 167996088
2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine
CID 130209812
3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 58265033
2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol
CID 119058376
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
2-[2-[2-[2-[(1Z,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol
CID 171034084
3-[2-[2-[2-[2-[2-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride
CID 86276385

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride (CID 166641754) is 3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride is COCCOCCOCCOCCOCCOCCOCCOCCOCCN1/C(=C\C=C\C=C\C2=[N+](CCOCCOCCOCCOCCOCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride?
The InChIKey is UGQMQMLGHBYOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H88N2O16.ClH/c1-56(2)49-13-9-11-15-51(49)58(20-23-64-28-31-68-36-39-71-38-35-67-30-27-63-22-19-55(60)61)53(56)17-7-6-8-18-54-57(3,4)50-14-10-12-16-52(50)59(54)21-24-65-29-32-69-37-40-72-43-44-74-47-48-75-46-45-73-42-41-70-34-33-66-26-25-62-5;/h6-18H,19-48H2,1-5H3;1H.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride?
3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride has a molecular weight of 1093.79 g/mol, XLogP of 3.20, 48 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride is sourced from PubChem (CID 166641754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).