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

C19H21IN2O — CID 67680807

IUPAC4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)oc2ccccc21.[I-]
InChIInChI=1S/C19H21N2O.HI/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;1H/q+1;/p-1
InChIKeyFKIKTPNDLOMEJG-UHFFFAOYSA-M
MW420.29 g/mol
LogP0.98
Rot. Bonds4

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

4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (PubChem CID 67680807) has the molecular formula C19H21IN2O and a molecular weight of 420.29 g/mol. Its IUPAC name is 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
PubChem CID67680807
Molecular FormulaC19H21IN2O
Molecular Weight420.29 g/mol
Exact Mass420.07
IUPAC Name4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)oc2ccccc21.[I-]
InChIInChI=1S/C19H21N2O.HI/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;1H/q+1;/p-1
InChIKeyFKIKTPNDLOMEJG-UHFFFAOYSA-M
XLogP0.98
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide
CID 87506324
4-[(E)-2-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 58082011
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
4-[2-(3,5-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 123669177
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
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
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
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677
4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
CID 23642838

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (CID 67680807) is 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)oc2ccccc21.[I-].
What is the InChIKey of 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is FKIKTPNDLOMEJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N2O.HI/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;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 420.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 67680807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).