2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate

C34H42N3O2Se2+ — CID 122370509

About 2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate

2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate (PubChem CID 122370509) has the molecular formula C34H42N3O2Se2+ and a molecular weight of 682.65 g/mol. Its IUPAC name is 2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate.

Molecular Properties

• Compound Name: 2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate
• PubChem CID: 122370509
• Molecular Formula: C34H42N3O2Se2+
• Molecular Weight: 682.65 g/mol
• Exact Mass: 684.16
• IUPAC Name: 2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate
• SMILES: CCCCCC[n+]1c(C=C2C([O-])=C(C=C3[Se]c4ccccc4[NH+]3CCCCCC)/C2=N/CCO)[se]c2ccccc21
• InChI: InChI=1S/C34H41N3O2Se2/c1-3-5-7-13-20-36-27-15-9-11-17-29(27)40-31(36)23-25-33(35-19-22-38)26(34(25)39)24-32-37(21-14-8-6-4-2)28-16-10-12-18-30(28)41-32/h9-12,15-18,23-24,38H,3-8,13-14,19-22H2,1-2H3/p+1
• InChIKey: GKBJBRKGGOWYQQ-UHFFFAOYSA-O
• XLogP: 3.19
• TPSA: 63.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate?

The IUPAC name of 2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate (CID 122370509) is 2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate.

What is the SMILES notation for 2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate?

The canonical SMILES for 2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate is CCCCCC[n+]1c(C=C2C([O-])=C(C=C3[Se]c4ccccc4[NH+]3CCCCCC)/C2=N/CCO)[se]c2ccccc21.

What is the InChIKey of 2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate?

The InChIKey is GKBJBRKGGOWYQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H41N3O2Se2/c1-3-5-7-13-20-36-27-15-9-11-17-29(27)40-31(36)23-25-33(35-19-22-38)26(34(25)39)24-32-37(21-14-8-6-4-2)28-16-10-12-18-30(28)41-32/h9-12,15-18,23-24,38H,3-8,13-14,19-22H2,1-2H3/p+1.

What are the key properties of 2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate?

2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate has a molecular weight of 682.65 g/mol, XLogP of 3.19, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-hexyl-3H-1,3-benzoselenazol-3-ium-2-ylidene)methyl]-4-[(3-hexyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-3-(2-hydroxyethylimino)cyclobuten-1-olate is sourced from PubChem (CID 122370509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).