3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole

C22H23N2OSe+ — CID 3621482

IUPAC3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole
SMILESCCN1C(=Cc2ccc3cc(OC)ccc3[n+]2CC)[Se]c2ccccc21
InChIInChI=1S/C22H23N2OSe/c1-4-23-17(11-10-16-14-18(25-3)12-13-19(16)23)15-22-24(5-2)20-8-6-7-9-21(20)26-22/h6-15H,4-5H2,1-3H3/q+1
InChIKeySZHATTMMLFAGSV-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.32
Rot. Bonds4

About 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole

3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole (PubChem CID 3621482) has the molecular formula C22H23N2OSe+ and a molecular weight of 410.40 g/mol. Its IUPAC name is 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole.

Molecular Properties

Compound Name3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole
PubChem CID3621482
Molecular FormulaC22H23N2OSe+
Molecular Weight410.40 g/mol
Exact Mass411.10
IUPAC Name3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole
SMILESCCN1C(=Cc2ccc3cc(OC)ccc3[n+]2CC)[Se]c2ccccc21
InChIInChI=1S/C22H23N2OSe/c1-4-23-17(11-10-16-14-18(25-3)12-13-19(16)23)15-22-24(5-2)20-8-6-7-9-21(20)26-22/h6-15H,4-5H2,1-3H3/q+1
InChIKeySZHATTMMLFAGSV-UHFFFAOYSA-N
XLogP3.32
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
CID 6441922
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 45488821
3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
CID 158804458
3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
CID 177476736
3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
CID 21119126
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole
CID 6073677
2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
CID 54587941
3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole
CID 53422461
3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 6912465
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole
CID 177430740
1-ethyl-2-iodo-6-methoxyquinolin-1-ium
CID 3098808
(2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole
CID 46499575

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole?
The IUPAC name of 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole (CID 3621482) is 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole.
What is the SMILES notation for 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole?
The canonical SMILES for 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole is CCN1C(=Cc2ccc3cc(OC)ccc3[n+]2CC)[Se]c2ccccc21.
What is the InChIKey of 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole?
The InChIKey is SZHATTMMLFAGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2OSe/c1-4-23-17(11-10-16-14-18(25-3)12-13-19(16)23)15-22-24(5-2)20-8-6-7-9-21(20)26-22/h6-15H,4-5H2,1-3H3/q+1.
What are the key properties of 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole?
3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole has a molecular weight of 410.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole is sourced from PubChem (CID 3621482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).