1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide

C20H21IN+ — CID 126960352

IUPAC1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
SMILESCC[n+]1c(/C=C/c2ccc(C)cc2)ccc2ccccc21.I
InChIInChI=1S/C20H20N.HI/c1-3-21-19(14-12-17-10-8-16(2)9-11-17)15-13-18-6-4-5-7-20(18)21;/h4-15H,3H2,1-2H3;1H/q+1;/b14-12+;
InChIKeyKXGWWJBBXARKLM-UNGNXWFZSA-N
MW402.30 g/mol
LogP5.24
Rot. Bonds3

About 1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide

1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide (PubChem CID 126960352) has the molecular formula C20H21IN+ and a molecular weight of 402.30 g/mol. Its IUPAC name is 1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
PubChem CID126960352
Molecular FormulaC20H21IN+
Molecular Weight402.30 g/mol
Exact Mass402.07
IUPAC Name1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
SMILESCC[n+]1c(/C=C/c2ccc(C)cc2)ccc2ccccc21.I
InChIInChI=1S/C20H20N.HI/c1-3-21-19(14-12-17-10-8-16(2)9-11-17)15-13-18-6-4-5-7-20(18)21;/h4-15H,3H2,1-2H3;1H/q+1;/b14-12+;
InChIKeyKXGWWJBBXARKLM-UNGNXWFZSA-N
XLogP5.24
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.30
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
CID 54378783
[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid
CID 102497187
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol
CID 59595288
1-ethyl-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 86160184
1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium
CID 6139447
2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium
CID 91468063
1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
CID 86160176
N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
CID 555196
1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine
CID 6067349
1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242
3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 4548738

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide?
The IUPAC name of 1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide (CID 126960352) is 1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide is CC[n+]1c(/C=C/c2ccc(C)cc2)ccc2ccccc21.I.
What is the InChIKey of 1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide?
The InChIKey is KXGWWJBBXARKLM-UNGNXWFZSA-N. The full InChI is InChI=1S/C20H20N.HI/c1-3-21-19(14-12-17-10-8-16(2)9-11-17)15-13-18-6-4-5-7-20(18)21;/h4-15H,3H2,1-2H3;1H/q+1;/b14-12+;.
What are the key properties of 1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide?
1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide has a molecular weight of 402.30 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide is sourced from PubChem (CID 126960352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).