(2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate

C54H77F3N2O5S — CID 172946439

About (2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate

(2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate (PubChem CID 172946439) has the molecular formula C54H77F3N2O5S and a molecular weight of 923.28 g/mol. Its IUPAC name is (2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate
• PubChem CID: 172946439
• Molecular Formula: C54H77F3N2O5S
• Molecular Weight: 923.28 g/mol
• Exact Mass: 922.55
• IUPAC Name: (2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCCCCCCC/C=C/C/C=C/CCCCC)Oc2ccccc21.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C53H77N2O2.CHF3O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)8(5,6)7/h11-14,17-20,33-36,39-45H,3-10,15-16,21-32,37-38,46-47H2,1-2H3;(H,5,6,7)/q+1;/p-1/b13-11+,14-12+,19-17+,20-18+
• InChIKey: DWLSTDRBCMNQGH-AGIJYSFMSA-M
• XLogP: 16.15
• TPSA: 86.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.28
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate?

The IUPAC name of (2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate (CID 172946439) is (2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate.

What is the SMILES notation for (2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate?

The canonical SMILES for (2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate is CCCCC/C=C/C/C=C/CCCCCCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCCCCCCC/C=C/C/C=C/CCCCC)Oc2ccccc21.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of (2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate?

The InChIKey is DWLSTDRBCMNQGH-AGIJYSFMSA-M. The full InChI is InChI=1S/C53H77N2O2.CHF3O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)8(5,6)7/h11-14,17-20,33-36,39-45H,3-10,15-16,21-32,37-38,46-47H2,1-2H3;(H,5,6,7)/q+1;/p-1/b13-11+,14-12+,19-17+,20-18+;.

What are the key properties of (2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate?

(2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate has a molecular weight of 923.28 g/mol, XLogP of 16.15, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate is sourced from PubChem (CID 172946439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).