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

C40H57ClN2O7 — CID 155489774

About 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

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 (PubChem CID 155489774) has the molecular formula C40H57ClN2O7 and a molecular weight of 713.36 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155489774
• Molecular Formula: C40H57ClN2O7
• Molecular Weight: 713.36 g/mol
• Exact Mass: 712.39
• IUPAC Name: 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
• SMILES: COCCOCCOCCOCCN1C(=CC=CC=CC2=[N+](CCOCCOCCO)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
• InChI: InChI=1S/C40H57N2O7.ClH/c1-39(2)33-13-9-11-15-35(33)41(19-22-45-27-29-47-24-21-43)37(39)17-7-6-8-18-38-40(3,4)34-14-10-12-16-36(34)42(38)20-23-46-28-30-49-32-31-48-26-25-44-5;/h6-18,43H,19-32H2,1-5H3;1H/q+1;/p-1
• InChIKey: IZJBQJRLNJOCMH-UHFFFAOYSA-M
• XLogP: 2.58
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.36
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCCOCCOCCOCCN1C(=CC=CC=CC2=[N+](CCOCCOCCO)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].

What is the InChIKey of 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?

The InChIKey is IZJBQJRLNJOCMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H57N2O7.ClH/c1-39(2)33-13-9-11-15-35(33)41(19-22-45-27-29-47-24-21-43)37(39)17-7-6-8-18-38-40(3,4)34-14-10-12-16-36(34)42(38)20-23-46-28-30-49-32-31-48-26-25-44-5;/h6-18,43H,19-32H2,1-5H3;1H/q+1;/p-1.

What are the key properties of 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?

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 has a molecular weight of 713.36 g/mol, XLogP of 2.58, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155489774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).