(2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide

C49H77IN2O2 — CID 131698808

About (2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide

(2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide (PubChem CID 131698808) has the molecular formula C49H77IN2O2 and a molecular weight of 853.07 g/mol. Its IUPAC name is (2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide.

Molecular Properties

• Compound Name: (2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
• PubChem CID: 131698808
• Molecular Formula: C49H77IN2O2
• Molecular Weight: 853.07 g/mol
• Exact Mass: 852.50
• IUPAC Name: (2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
• SMILES: CCCCCCCCCCCCCCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCCCCCCCCCCCCCCC)Oc2ccccc21.[I-]
• InChI: InChI=1S/C49H77N2O2.HI/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-42-50-44-36-29-31-38-46(44)52-48(50)40-35-41-49-51(45-37-30-32-39-47(45)53-49)43-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-32,35-41H,3-28,33-34,42-43H2,1-2H3;1H/q+1;/p-1
• InChIKey: ZOFWCHMONZQZON-UHFFFAOYSA-M
• XLogP: 12.44
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.07
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide?

The IUPAC name of (2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide (CID 131698808) is (2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide.

What is the SMILES notation for (2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide?

The canonical SMILES for (2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide is CCCCCCCCCCCCCCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCCCCCCCCCCCCCCC)Oc2ccccc21.[I-].

What is the InChIKey of (2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide?

The InChIKey is ZOFWCHMONZQZON-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H77N2O2.HI/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-42-50-44-36-29-31-38-46(44)52-48(50)40-35-41-49-51(45-37-30-32-39-47(45)53-49)43-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-32,35-41H,3-28,33-34,42-43H2,1-2H3;1H/q+1;/p-1.

What are the key properties of (2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide?

(2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide has a molecular weight of 853.07 g/mol, XLogP of 12.44, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide is sourced from PubChem (CID 131698808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).