3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole

C21H21N2Se+ — CID 53422461

IUPAC3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole
SMILESCCN1C(=Cc2cc[n+](CC)c3ccccc23)[Se]c2ccccc21
InChIInChI=1S/C21H21N2Se/c1-3-22-14-13-16(17-9-5-6-10-18(17)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21/h5-15H,3-4H2,1-2H3/q+1
InChIKeyMBKHBSPNNXWKKH-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.32
Rot. Bonds3

About 3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole

3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole (PubChem CID 53422461) has the molecular formula C21H21N2Se+ and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole.

Molecular Properties

Compound Name3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole
PubChem CID53422461
Molecular FormulaC21H21N2Se+
Molecular Weight380.37 g/mol
Exact Mass381.09
IUPAC Name3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole
SMILESCCN1C(=Cc2cc[n+](CC)c3ccccc23)[Se]c2ccccc21
InChIInChI=1S/C21H21N2Se/c1-3-22-14-13-16(17-9-5-6-10-18(17)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21/h5-15H,3-4H2,1-2H3/q+1
InChIKeyMBKHBSPNNXWKKH-UHFFFAOYSA-N
XLogP3.32
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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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Related Compounds

(2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole
CID 6437095
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
CID 58276102
1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
CID 4193575
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
CID 76835307
(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
CID 6618664
(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
CID 6441922
3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole
CID 3621482
1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium
CID 54488715
(2Z,5Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 11533950
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide
CID 143650003
3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
CID 73189044

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole?
The IUPAC name of 3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole (CID 53422461) is 3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole.
What is the SMILES notation for 3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole?
The canonical SMILES for 3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole is CCN1C(=Cc2cc[n+](CC)c3ccccc23)[Se]c2ccccc21.
What is the InChIKey of 3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole?
The InChIKey is MBKHBSPNNXWKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2Se/c1-3-22-14-13-16(17-9-5-6-10-18(17)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21/h5-15H,3-4H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole?
3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole has a molecular weight of 380.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole is sourced from PubChem (CID 53422461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).