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

C41H60ClN5O8 — CID 165430065

About 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

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 (PubChem CID 165430065) has the molecular formula C41H60ClN5O8 and a molecular weight of 786.41 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165430065
• Molecular Formula: C41H60ClN5O8
• Molecular Weight: 786.41 g/mol
• Exact Mass: 785.41
• IUPAC Name: 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
• SMILES: COCCOCCOCCOC[N+]1=C(C=CC=C2N(CCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
• InChI: InChI=1S/C41H60N5O8.ClH/c1-40(2)34-11-6-8-13-36(34)45(18-20-49-24-26-52-30-29-51-25-23-48-19-17-43-44-42)38(40)15-10-16-39-41(3,4)35-12-7-9-14-37(35)46(39)33-54-32-31-53-28-27-50-22-21-47-5;/h6-16H,17-33H2,1-5H3;1H/q+1;/p-1
• InChIKey: XHNQVVBVKSHPGG-UHFFFAOYSA-M
• XLogP: 3.34
• TPSA: 128.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.41
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCCOCCOCCOC[N+]1=C(C=CC=C2N(CCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].

What is the InChIKey of 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?

The InChIKey is XHNQVVBVKSHPGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H60N5O8.ClH/c1-40(2)34-11-6-8-13-36(34)45(18-20-49-24-26-52-30-29-51-25-23-48-19-17-43-44-42)38(40)15-10-16-39-41(3,4)35-12-7-9-14-37(35)46(39)33-54-32-31-53-28-27-50-22-21-47-5;/h6-16H,17-33H2,1-5H3;1H/q+1;/p-1.

What are the key properties of 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?

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 has a molecular weight of 786.41 g/mol, XLogP of 3.34, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165430065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).