4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C37H44N2O4 — CID 58098601

About 4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 58098601) has the molecular formula C37H44N2O4 and a molecular weight of 580.77 g/mol. Its IUPAC name is 4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 58098601
• Molecular Formula: C37H44N2O4
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.33
• IUPAC Name: 4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
• SMILES: CCCCCCCC[N+]1=C(C=C2C(=O)C(/C=C3/N(CC)c4ccccc4C3(C)C)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
• InChI: InChI=1S/C37H44N2O4/c1-7-9-10-11-12-15-20-39-30-19-18-24(35(42)43)21-28(30)37(5,6)32(39)23-26-33(40)25(34(26)41)22-31-36(3,4)27-16-13-14-17-29(27)38(31)8-2/h13-14,16-19,21-23H,7-12,15,20H2,1-6H3,(H-,40,41,42,43)
• InChIKey: GDYMYQRJZQFQCX-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 83.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of 4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 58098601) is 4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for 4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCCC[N+]1=C(C=C2C(=O)C(/C=C3/N(CC)c4ccccc4C3(C)C)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21.

What is the InChIKey of 4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The InChIKey is GDYMYQRJZQFQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O4/c1-7-9-10-11-12-15-20-39-30-19-18-24(35(42)43)21-28(30)37(5,6)32(39)23-26-33(40)25(34(26)41)22-31-36(3,4)27-16-13-14-17-29(27)38(31)8-2/h13-14,16-19,21-23H,7-12,15,20H2,1-6H3,(H-,40,41,42,43).

What are the key properties of 4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 580.77 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 58098601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).