(2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide

C23H25IN2O4 — CID 138401991

About (2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide

(2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide (PubChem CID 138401991) has the molecular formula C23H25IN2O4 and a molecular weight of 520.37 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide.

Molecular Properties

• Compound Name: (2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide
• PubChem CID: 138401991
• Molecular Formula: C23H25IN2O4
• Molecular Weight: 520.37 g/mol
• Exact Mass: 520.09
• IUPAC Name: (2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide
• SMILES: CCN1/C(=C\C=C\c2oc3cc(OC)ccc3[n+]2CC)Oc2cc(OC)ccc21.[I-]
• InChI: InChI=1S/C23H25N2O4.HI/c1-5-24-18-12-10-16(26-3)14-20(18)28-22(24)8-7-9-23-25(6-2)19-13-11-17(27-4)15-21(19)29-23;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: MFIGXPXHSLIGLF-UHFFFAOYSA-M
• XLogP: 1.53
• TPSA: 47.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.37
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 (2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide?

The IUPAC name of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide (CID 138401991) is (2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide.

What is the SMILES notation for (2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide?

The canonical SMILES for (2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide is CCN1/C(=C\C=C\c2oc3cc(OC)ccc3[n+]2CC)Oc2cc(OC)ccc21.[I-].

What is the InChIKey of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide?

The InChIKey is MFIGXPXHSLIGLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O4.HI/c1-5-24-18-12-10-16(26-3)14-20(18)28-22(24)8-7-9-23-25(6-2)19-13-11-17(27-4)15-21(19)29-23;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1.

What are the key properties of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide?

(2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide has a molecular weight of 520.37 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide is sourced from PubChem (CID 138401991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).