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

C23H25IN2O2 — CID 14150338

IUPAC(2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
SMILESCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCC)Oc2ccccc21.[I-]
InChIInChI=1S/C23H25N2O2.HI/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;/h5-15H,3-4,16-17H2,1-2H3;1H/q+1;/p-1
InChIKeyLWWWYHFXRJVZBL-UHFFFAOYSA-M
MW488.37 g/mol
LogP2.30
Rot. Bonds6

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

(2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide (PubChem CID 14150338) has the molecular formula C23H25IN2O2 and a molecular weight of 488.37 g/mol. Its IUPAC name is (2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide.

Molecular Properties

Compound Name(2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
PubChem CID14150338
Molecular FormulaC23H25IN2O2
Molecular Weight488.37 g/mol
Exact Mass488.10
IUPAC Name(2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
SMILESCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCC)Oc2ccccc21.[I-]
InChIInChI=1S/C23H25N2O2.HI/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;/h5-15H,3-4,16-17H2,1-2H3;1H/q+1;/p-1
InChIKeyLWWWYHFXRJVZBL-UHFFFAOYSA-M
XLogP2.30
TPSA29.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide?
The IUPAC name of (2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide (CID 14150338) is (2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide.
What is the SMILES notation for (2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide?
The canonical SMILES for (2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide is CCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCC)Oc2ccccc21.[I-].
What is the InChIKey of (2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide?
The InChIKey is LWWWYHFXRJVZBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O2.HI/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;/h5-15H,3-4,16-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide?
(2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide has a molecular weight of 488.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide is sourced from PubChem (CID 14150338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).