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

C63H99ClN2O17 — CID 172907502

IUPAC2-[(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
SMILESC#CCOCCOCCOCCOCCOCCOCCOCCOCCN1/C(=C\C=C\C=C/C2=[N+](CCOCCOCCOCCOCCOCCOCCOCCOCCOC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C63H99N2O17.ClH/c1-7-23-67-28-31-71-36-39-75-44-47-79-52-53-80-48-45-76-40-37-72-32-29-68-24-21-64-58-17-13-11-15-56(58)62(2,3)60(64)19-9-8-10-20-61-63(4,5)57-16-12-14-18-59(57)65(61)22-25-69-30-33-73-38-41-77-46-49-81-54-55-82-51-50-78-43-42-74-35-34-70-27-26-66-6;/h1,8-20H,21-55H2,2-6H3;1H/q+1;/p-1
InChIKeyVABDRXYBYVPCHX-UHFFFAOYSA-M
MW1191.93 g/mol
LogP3.41
Rot. Bonds55

About 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

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 (PubChem CID 172907502) has the molecular formula C63H99ClN2O17 and a molecular weight of 1191.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID172907502
Molecular FormulaC63H99ClN2O17
Molecular Weight1191.93 g/mol
Exact Mass1190.66
IUPAC Name2-[(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
SMILESC#CCOCCOCCOCCOCCOCCOCCOCCOCCN1/C(=C\C=C\C=C/C2=[N+](CCOCCOCCOCCOCCOCCOCCOCCOCCOC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C63H99N2O17.ClH/c1-7-23-67-28-31-71-36-39-75-44-47-79-52-53-80-48-45-76-40-37-72-32-29-68-24-21-64-58-17-13-11-15-56(58)62(2,3)60(64)19-9-8-10-20-61-63(4,5)57-16-12-14-18-59(57)65(61)22-25-69-30-33-73-38-41-77-46-49-81-54-55-82-51-50-78-43-42-74-35-34-70-27-26-66-6;/h1,8-20H,21-55H2,2-6H3;1H/q+1;/p-1
InChIKeyVABDRXYBYVPCHX-UHFFFAOYSA-M
XLogP3.41
TPSA163.16 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds55
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.93
LogP ≤ 53.41
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'}

Analyze 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 with MolForge

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Related Compounds

(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
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
(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
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
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
(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-[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
1-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole chloride
CID 165430065
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCOCCOCCOCCOCCOCCOCCOCCOCCN1/C(=C\C=C\C=C/C2=[N+](CCOCCOCCOCCOCCOCCOCCOCCOCCOC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].
What is the InChIKey of 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?
The InChIKey is VABDRXYBYVPCHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C63H99N2O17.ClH/c1-7-23-67-28-31-71-36-39-75-44-47-79-52-53-80-48-45-76-40-37-72-32-29-68-24-21-64-58-17-13-11-15-56(58)62(2,3)60(64)19-9-8-10-20-61-63(4,5)57-16-12-14-18-59(57)65(61)22-25-69-30-33-73-38-41-77-46-49-81-54-55-82-51-50-78-43-42-74-35-34-70-27-26-66-6;/h1,8-20H,21-55H2,2-6H3;1H/q+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 1191.93 g/mol, XLogP of 3.41, 55 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172907502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).