[methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C68H106N3O20+ — CID 129074055

About [methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

[methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 129074055) has the molecular formula C68H106N3O20+ and a molecular weight of 1285.60 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 129074055
• Molecular Formula: C68H106N3O20+
• Molecular Weight: 1285.60 g/mol
• Exact Mass: 1284.74
• IUPAC Name: [methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COCCOCCOCCOCC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCOCCOCCOCCOCCC(=O)ON(C)C(=O)CCC=O)c3ccccc3C2(C)CCOCCOCCOCCOC)C(C)(CCOCCOCCOCCOC)c2ccccc21
• InChI: InChI=1S/C68H106N3O20/c1-67(25-31-79-42-47-87-54-51-83-38-35-75-4)59-17-12-14-19-61(59)70(27-33-81-44-49-89-56-53-85-40-37-77-6)63(67)21-10-8-7-9-11-22-64-68(2,26-32-80-43-48-88-55-52-84-39-36-76-5)60-18-13-15-20-62(60)71(64)28-34-82-45-50-90-58-57-86-46-41-78-30-24-66(74)91-69(3)65(73)23-16-29-72/h7-15,17-22,29H,16,23-28,30-58H2,1-6H3/q+1
• InChIKey: WEMLDLMAZIPJEH-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 217.61 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 58
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.60
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 [methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of [methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 129074055) is [methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for [methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is COCCOCCOCCOCC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCOCCOCCOCCOCCC(=O)ON(C)C(=O)CCC=O)c3ccccc3C2(C)CCOCCOCCOCCOC)C(C)(CCOCCOCCOCCOC)c2ccccc21.

What is the InChIKey of [methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is WEMLDLMAZIPJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H106N3O20/c1-67(25-31-79-42-47-87-54-51-83-38-35-75-4)59-17-12-14-19-61(59)70(27-33-81-44-49-89-56-53-85-40-37-77-6)63(67)21-10-8-7-9-11-22-64-68(2,26-32-80-43-48-88-55-52-84-39-36-76-5)60-18-13-15-20-62(60)71(64)28-34-82-45-50-90-58-57-86-46-41-78-30-24-66(74)91-69(3)65(73)23-16-29-72/h7-15,17-22,29H,16,23-28,30-58H2,1-6H3/q+1.

What are the key properties of [methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

[methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1285.60 g/mol, XLogP of 6.59, 58 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [methyl(4-oxobutanoyl)amino] 3-[2-[2-[2-[2-[(2E)-2-[(2E,4E,6E)-7-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 129074055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).