2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium

C61H95N2O17+ — CID 165430076

IUPAC2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium
SMILESC#CCOCCOCCOCCOc1ccc2c(c1)C(C)(C)C(C=CC=CC=C1N(CCOCCOCCOCCOC)c3ccc(OCCOCCOCCOCCOC)cc3C1(C)C)=[N+]2CCOCCOCCOCCOC
InChIInChI=1S/C61H95N2O17/c1-9-21-67-30-33-73-42-44-77-46-48-79-52-15-17-56-54(50-52)60(2,3)58(62(56)19-22-68-31-34-74-39-36-70-27-24-64-6)13-11-10-12-14-59-61(4,5)55-51-53(80-49-47-78-45-43-76-41-38-72-29-26-66-8)16-18-57(55)63(59)20-23-69-32-35-75-40-37-71-28-25-65-7/h1,10-18,50-51H,19-49H2,2-8H3/q+1
InChIKeyOZLDSJGHBGOUKX-UHFFFAOYSA-N
MW1128.43 g/mol
LogP6.39
Rot. Bonds51

About 2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium

2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium (PubChem CID 165430076) has the molecular formula C61H95N2O17+ and a molecular weight of 1128.43 g/mol. Its IUPAC name is 2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium.

Molecular Properties

Compound Name2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium
PubChem CID165430076
Molecular FormulaC61H95N2O17+
Molecular Weight1128.43 g/mol
Exact Mass1127.66
IUPAC Name2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium
SMILESC#CCOCCOCCOCCOc1ccc2c(c1)C(C)(C)C(C=CC=CC=C1N(CCOCCOCCOCCOC)c3ccc(OCCOCCOCCOCCOC)cc3C1(C)C)=[N+]2CCOCCOCCOCCOC
InChIInChI=1S/C61H95N2O17/c1-9-21-67-30-33-73-42-44-77-46-48-79-52-15-17-56-54(50-52)60(2,3)58(62(56)19-22-68-31-34-74-39-36-70-27-24-64-6)13-11-10-12-14-59-61(4,5)55-51-53(80-49-47-78-45-43-76-41-38-72-29-26-66-8)16-18-57(55)63(59)20-23-69-32-35-75-40-37-71-28-25-65-7/h1,10-18,50-51H,19-49H2,2-8H3/q+1
InChIKeyOZLDSJGHBGOUKX-UHFFFAOYSA-N
XLogP6.39
TPSA163.16 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds51
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.43
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
(2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride
CID 154704836
(2E)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride
CID 126480521
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
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
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
3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 122534672
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
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
(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-[(1E,3E)-5-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-2-ylidene]penta-1,3-dienyl]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium
CID 156597067

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium?
The IUPAC name of 2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium (CID 165430076) is 2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium.
What is the SMILES notation for 2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium?
The canonical SMILES for 2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium is C#CCOCCOCCOCCOc1ccc2c(c1)C(C)(C)C(C=CC=CC=C1N(CCOCCOCCOCCOC)c3ccc(OCCOCCOCCOCCOC)cc3C1(C)C)=[N+]2CCOCCOCCOCCOC.
What is the InChIKey of 2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium?
The InChIKey is OZLDSJGHBGOUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H95N2O17/c1-9-21-67-30-33-73-42-44-77-46-48-79-52-15-17-56-54(50-52)60(2,3)58(62(56)19-22-68-31-34-74-39-36-70-27-24-64-6)13-11-10-12-14-59-61(4,5)55-51-53(80-49-47-78-45-43-76-41-38-72-29-26-66-8)16-18-57(55)63(59)20-23-69-32-35-75-40-37-71-28-25-65-7/h1,10-18,50-51H,19-49H2,2-8H3/q+1.
What are the key properties of 2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium?
2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium has a molecular weight of 1128.43 g/mol, XLogP of 6.39, 51 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethyl-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]indol-1-ium is sourced from PubChem (CID 165430076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).