(2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide

C28H30BrIN2 — CID 139224263

About (2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide

(2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide (PubChem CID 139224263) has the molecular formula C28H30BrIN2 and a molecular weight of 601.37 g/mol. Its IUPAC name is (2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide.

Molecular Properties

• Compound Name: (2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide
• PubChem CID: 139224263
• Molecular Formula: C28H30BrIN2
• Molecular Weight: 601.37 g/mol
• Exact Mass: 600.06
• IUPAC Name: (2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide
• SMILES: CCCCn1/c(=C/C2=[N+](CC)c3ccc(Br)cc3C2(C)C)c2cccc3cccc1c32.[I-]
• InChI: InChI=1S/C28H30BrN2.HI/c1-5-7-16-31-24-13-9-11-19-10-8-12-21(27(19)24)25(31)18-26-28(3,4)22-17-20(29)14-15-23(22)30(26)6-2;/h8-15,17-18H,5-7,16H2,1-4H3;1H/q+1;/p-1
• InChIKey: IJXJYTXHXYSESB-UHFFFAOYSA-M
• XLogP: 3.96
• TPSA: 7.94 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.37
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide?

The IUPAC name of (2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide (CID 139224263) is (2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide.

What is the SMILES notation for (2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide?

The canonical SMILES for (2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide is CCCCn1/c(=C/C2=[N+](CC)c3ccc(Br)cc3C2(C)C)c2cccc3cccc1c32.[I-].

What is the InChIKey of (2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide?

The InChIKey is IJXJYTXHXYSESB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30BrN2.HI/c1-5-7-16-31-24-13-9-11-19-10-8-12-21(27(19)24)25(31)18-26-28(3,4)22-17-20(29)14-15-23(22)30(26)6-2;/h8-15,17-18H,5-7,16H2,1-4H3;1H/q+1;/p-1.

What are the key properties of (2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide?

(2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide has a molecular weight of 601.37 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-1-butylbenzo[cd]indole iodide is sourced from PubChem (CID 139224263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).