(2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole

C25H27N2Se+ — CID 6437095

IUPAC(2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole
SMILESCCCC[n+]1ccc(/C=C/C=C2/[Se]c3ccccc3N2CC)c2ccccc21
InChIInChI=1S/C25H27N2Se/c1-3-5-18-26-19-17-20(21-12-6-7-13-22(21)26)11-10-16-25-27(4-2)23-14-8-9-15-24(23)28-25/h6-17,19H,3-5,18H2,1-2H3/q+1
InChIKeyJTGWKRRVZTVZPM-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.65
Rot. Bonds6

About (2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole

(2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole (PubChem CID 6437095) has the molecular formula C25H27N2Se+ and a molecular weight of 434.47 g/mol. Its IUPAC name is (2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole.

Molecular Properties

Compound Name(2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole
PubChem CID6437095
Molecular FormulaC25H27N2Se+
Molecular Weight434.47 g/mol
Exact Mass435.13
IUPAC Name(2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole
SMILESCCCC[n+]1ccc(/C=C/C=C2/[Se]c3ccccc3N2CC)c2ccccc21
InChIInChI=1S/C25H27N2Se/c1-3-5-18-26-19-17-20(21-12-6-7-13-22(21)26)11-10-16-25-27(4-2)23-14-8-9-15-24(23)28-25/h6-17,19H,3-5,18H2,1-2H3/q+1
InChIKeyJTGWKRRVZTVZPM-UHFFFAOYSA-N
XLogP4.65
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole
CID 53422461
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium
CID 59128216
triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
CID 87910388
3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 6612237
(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
CID 6618664
N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide
CID 6438008
trimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium diiodide
CID 74393254
1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium
CID 174145759
3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 6912501
2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614
1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole
CID 58697442

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole?
The IUPAC name of (2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole (CID 6437095) is (2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole.
What is the SMILES notation for (2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole?
The canonical SMILES for (2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole is CCCC[n+]1ccc(/C=C/C=C2/[Se]c3ccccc3N2CC)c2ccccc21.
What is the InChIKey of (2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole?
The InChIKey is JTGWKRRVZTVZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2Se/c1-3-5-18-26-19-17-20(21-12-6-7-13-22(21)26)11-10-16-25-27(4-2)23-14-8-9-15-24(23)28-25/h6-17,19H,3-5,18H2,1-2H3/q+1.
What are the key properties of (2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole?
(2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole has a molecular weight of 434.47 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole is sourced from PubChem (CID 6437095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).