6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid

C49H73N2O10+ — CID 90396134

About 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid

6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid (PubChem CID 90396134) has the molecular formula C49H73N2O10+ and a molecular weight of 850.13 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 90396134
• Molecular Formula: C49H73N2O10+
• Molecular Weight: 850.13 g/mol
• Exact Mass: 849.53
• IUPAC Name: 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccccc3C2(C)CCOCCOCCOCCOC)C(C)(CCOCCOCCOCCOC)c2ccccc21
• InChI: InChI=1S/C49H72N2O10/c1-6-50-43-19-14-12-17-41(43)48(2,24-27-56-33-35-60-39-37-58-31-29-54-4)45(50)21-9-7-10-22-46-49(3,25-28-57-34-36-61-40-38-59-32-30-55-5)42-18-13-15-20-44(42)51(46)26-16-8-11-23-47(52)53/h7,9-10,12-15,17-22H,6,8,11,16,23-40H2,1-5H3/p+1
• InChIKey: WQOKWPDGZAZETC-UHFFFAOYSA-O
• XLogP: 7.65
• TPSA: 117.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.13
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid (CID 90396134) is 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccccc3C2(C)CCOCCOCCOCCOC)C(C)(CCOCCOCCOCCOC)c2ccccc21.

What is the InChIKey of 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid?

The InChIKey is WQOKWPDGZAZETC-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H72N2O10/c1-6-50-43-19-14-12-17-41(43)48(2,24-27-56-33-35-60-39-37-58-31-29-54-4)45(50)21-9-7-10-22-46-49(3,25-28-57-34-36-61-40-38-59-32-30-55-5)42-18-13-15-20-44(42)51(46)26-16-8-11-23-47(52)53/h7,9-10,12-15,17-22H,6,8,11,16,23-40H2,1-5H3/p+1.

What are the key properties of 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid?

6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid has a molecular weight of 850.13 g/mol, XLogP of 7.65, 34 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 90396134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).