2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C43H57N4O7S+ — CID 160792428

About 2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 160792428) has the molecular formula C43H57N4O7S+ and a molecular weight of 774.02 g/mol. Its IUPAC name is 2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 160792428
• Molecular Formula: C43H57N4O7S+
• Molecular Weight: 774.02 g/mol
• Exact Mass: 773.39
• IUPAC Name: 2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: C[n+]1ccc(C=C2Cc3ccccc3N2CC(=O)NCCOCCOCCOCCOCCCC(=O)CCCCC2SCC3CC(=O)NC32)c2ccccc21
• InChI: InChI=1S/C43H56N4O7S/c1-46-18-16-32(37-12-4-6-14-39(37)46)27-35-28-33-9-2-5-13-38(33)47(35)30-42(50)44-17-20-52-22-24-54-26-25-53-23-21-51-19-8-11-36(48)10-3-7-15-40-43-34(31-55-40)29-41(49)45-43/h2,4-6,9,12-14,16,18,27,34,40,43H,3,7-8,10-11,15,17,19-26,28-31H2,1H3,(H-,44,45,49,50)/p+1
• InChIKey: QHJVOQOHYWRDBJ-UHFFFAOYSA-O
• XLogP: 4.78
• TPSA: 119.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.02
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 160792428) is 2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is C[n+]1ccc(C=C2Cc3ccccc3N2CC(=O)NCCOCCOCCOCCOCCCC(=O)CCCCC2SCC3CC(=O)NC32)c2ccccc21.

What is the InChIKey of 2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is QHJVOQOHYWRDBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H56N4O7S/c1-46-18-16-32(37-12-4-6-14-39(37)46)27-35-28-33-9-2-5-13-38(33)47(35)30-42(50)44-17-20-52-22-24-54-26-25-53-23-21-51-19-8-11-36(48)10-3-7-15-40-43-34(31-55-40)29-41(49)45-43/h2,4-6,9,12-14,16,18,27,34,40,43H,3,7-8,10-11,15,17,19-26,28-31H2,1H3,(H-,44,45,49,50)/p+1.

What are the key properties of 2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 774.02 g/mol, XLogP of 4.78, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 160792428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).