(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole

C21H21N2Se2+ — CID 6912024

IUPAC(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole
SMILESCCN1/C(=C/C=C/c2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21
InChIInChI=1S/C21H21N2Se2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
InChIKeyVLKLGQUYUWVLKL-UHFFFAOYSA-N
MW459.33 g/mol
LogP2.93
Rot. Bonds4

About (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole (PubChem CID 6912024) has the molecular formula C21H21N2Se2+ and a molecular weight of 459.33 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole
PubChem CID6912024
Molecular FormulaC21H21N2Se2+
Molecular Weight459.33 g/mol
Exact Mass461.00
IUPAC Name(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole
SMILESCCN1/C(=C/C=C/c2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21
InChIInChI=1S/C21H21N2Se2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
InChIKeyVLKLGQUYUWVLKL-UHFFFAOYSA-N
XLogP2.93
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole?
The IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole (CID 6912024) is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole?
The canonical SMILES for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole is CCN1/C(=C/C=C/c2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.
What is the InChIKey of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole?
The InChIKey is VLKLGQUYUWVLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2Se2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole?
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole has a molecular weight of 459.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole is sourced from PubChem (CID 6912024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).