(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole

C23H23N2Se2+ — CID 23350320

IUPAC(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole
SMILESCCN1/C(=C/C=C/C=C/c2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21
InChIInChI=1S/C23H23N2Se2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1
InChIKeyOHWBKNMMEGTVGJ-UHFFFAOYSA-N
MW485.37 g/mol
LogP3.48
Rot. Bonds5

About (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole

(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole (PubChem CID 23350320) has the molecular formula C23H23N2Se2+ and a molecular weight of 485.37 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole
PubChem CID23350320
Molecular FormulaC23H23N2Se2+
Molecular Weight485.37 g/mol
Exact Mass487.02
IUPAC Name(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole
SMILESCCN1/C(=C/C=C/C=C/c2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21
InChIInChI=1S/C23H23N2Se2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1
InChIKeyOHWBKNMMEGTVGJ-UHFFFAOYSA-N
XLogP3.48
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole?
The IUPAC name of (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole (CID 23350320) is (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole?
The canonical SMILES for (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole is CCN1/C(=C/C=C/C=C/c2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.
What is the InChIKey of (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole?
The InChIKey is OHWBKNMMEGTVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2Se2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole?
(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole has a molecular weight of 485.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole is sourced from PubChem (CID 23350320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).