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

C49H77N2O2+ — CID 2762634

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

3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole (PubChem CID 2762634) has the molecular formula C49H77N2O2+ and a molecular weight of 726.17 g/mol. Its IUPAC name is 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
• PubChem CID: 2762634
• Molecular Formula: C49H77N2O2+
• Molecular Weight: 726.17 g/mol
• Exact Mass: 725.60
• IUPAC Name: 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
• SMILES: CCCCCCCCCCCCCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCCCCCCCCCCCCC)Oc2ccccc21
• InChI: InChI=1S/C49H77N2O2/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/q+1
• InChIKey: WXPXRPBFCMGRFT-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.17
LogP ≤ 5	15.44
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole?

The IUPAC name of 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole (CID 2762634) is 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole.

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

The canonical SMILES for 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole is CCCCCCCCCCCCCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCCCCCCCCCCCCC)Oc2ccccc21.

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

The InChIKey is WXPXRPBFCMGRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H77N2O2/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/q+1.

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

3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole has a molecular weight of 726.17 g/mol, XLogP of 15.44, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole is sourced from PubChem (CID 2762634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).