(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide

C32H31IN4OSe2 — CID 137092563

About (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide

(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide (PubChem CID 137092563) has the molecular formula C32H31IN4OSe2 and a molecular weight of 772.45 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide
• PubChem CID: 137092563
• Molecular Formula: C32H31IN4OSe2
• Molecular Weight: 772.45 g/mol
• Exact Mass: 773.99
• IUPAC Name: (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide
• SMILES: CCN1C(=CC=c2c(=O)n(CC)/c(=C\c3[se]c4ccccc4[n+]3CC)n2-c2ccccc2)[Se]c2ccccc21.[I-]
• InChI: InChI=1S/C32H31N4OSe2.HI/c1-4-33-24-16-10-12-18-27(24)38-30(33)21-20-26-32(37)35(6-3)29(36(26)23-14-8-7-9-15-23)22-31-34(5-2)25-17-11-13-19-28(25)39-31;/h7-22H,4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: BDDKZXTYLKCYSK-UHFFFAOYSA-M
• XLogP: -0.50
• TPSA: 34.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.45
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide?

The IUPAC name of (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide (CID 137092563) is (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide.

What is the SMILES notation for (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide?

The canonical SMILES for (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide is CCN1C(=CC=c2c(=O)n(CC)/c(=C\c3[se]c4ccccc4[n+]3CC)n2-c2ccccc2)[Se]c2ccccc21.[I-].

What is the InChIKey of (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide?

The InChIKey is BDDKZXTYLKCYSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H31N4OSe2.HI/c1-4-33-24-16-10-12-18-27(24)38-30(33)21-20-26-32(37)35(6-3)29(36(26)23-14-8-7-9-15-23)22-31-34(5-2)25-17-11-13-19-28(25)39-31;/h7-22H,4-6H2,1-3H3;1H/q+1;/p-1.

What are the key properties of (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide?

(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide has a molecular weight of 772.45 g/mol, XLogP of -0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5-[2-(3-ethyl-1,3-benzoselenazol-2-ylidene)ethylidene]-1-phenylimidazolidin-4-one iodide is sourced from PubChem (CID 137092563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).