4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

C19H21N2Se+ — CID 58082011

IUPAC4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)[se]c2ccccc21
InChIInChI=1S/C19H21N2Se/c1-4-21-17-7-5-6-8-18(17)22-19(21)14-11-15-9-12-16(13-10-15)20(2)3/h5-14H,4H2,1-3H3/q+1
InChIKeyDSQWNMPKWPCEOX-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.44
Rot. Bonds4

About 4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 58082011) has the molecular formula C19H21N2Se+ and a molecular weight of 356.35 g/mol. Its IUPAC name is 4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID58082011
Molecular FormulaC19H21N2Se+
Molecular Weight356.35 g/mol
Exact Mass357.09
IUPAC Name4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)[se]c2ccccc21
InChIInChI=1S/C19H21N2Se/c1-4-21-17-7-5-6-8-18(17)22-19(21)14-11-15-9-12-16(13-10-15)20(2)3/h5-14H,4H2,1-3H3/q+1
InChIKeyDSQWNMPKWPCEOX-UHFFFAOYSA-N
XLogP3.44
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 173417205
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 67680807
N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline
CID 177465599
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-3-yl)ethenyl]aniline
CID 122228565
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 58082011) is 4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)[se]c2ccccc21.
What is the InChIKey of 4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is DSQWNMPKWPCEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2Se/c1-4-21-17-7-5-6-8-18(17)22-19(21)14-11-15-9-12-16(13-10-15)20(2)3/h5-14H,4H2,1-3H3/q+1.
What are the key properties of 4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 356.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 58082011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).