triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium

C49H65N4O2+3 — CID 58675715

About triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium

triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium (PubChem CID 58675715) has the molecular formula C49H65N4O2+3 and a molecular weight of 742.09 g/mol. Its IUPAC name is triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium.

Molecular Properties

• Compound Name: triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium
• PubChem CID: 58675715
• Molecular Formula: C49H65N4O2+3
• Molecular Weight: 742.09 g/mol
• Exact Mass: 741.51
• IUPAC Name: triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium
• SMILES: CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCC[N+](CC)(CC)CC)C=C1Oc2ccc(-c3ccccc3)cc2N1CCC[N+](CC)(CC)CC
• InChI: InChI=1S/C49H65N4O2/c1-8-39(35-48-50(31-21-33-52(9-2,10-3)11-4)44-37-42(27-29-46(44)54-48)40-23-17-15-18-24-40)36-49-51(32-22-34-53(12-5,13-6)14-7)45-38-43(28-30-47(45)55-49)41-25-19-16-20-26-41/h15-20,23-30,35-38H,8-14,21-22,31-34H2,1-7H3/q+3
• InChIKey: WANUNSYSSLFYAS-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.09
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium?

The IUPAC name of triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium (CID 58675715) is triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium.

What is the SMILES notation for triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium?

The canonical SMILES for triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCC[N+](CC)(CC)CC)C=C1Oc2ccc(-c3ccccc3)cc2N1CCC[N+](CC)(CC)CC.

What is the InChIKey of triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium?

The InChIKey is WANUNSYSSLFYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65N4O2/c1-8-39(35-48-50(31-21-33-52(9-2,10-3)11-4)44-37-42(27-29-46(44)54-48)40-23-17-15-18-24-40)36-49-51(32-22-34-53(12-5,13-6)14-7)45-38-43(28-30-47(45)55-49)41-25-19-16-20-26-41/h15-20,23-30,35-38H,8-14,21-22,31-34H2,1-7H3/q+3.

What are the key properties of triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium?

triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium has a molecular weight of 742.09 g/mol, XLogP of 11.12, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[3-[5-phenyl-2-[2-[[5-phenyl-3-[3-(triethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propyl]azanium is sourced from PubChem (CID 58675715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).