2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium

C23H23N2+ — CID 91468063

IUPAC2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium
SMILESCC[n+]1c(C=Cc2c(C)c(C)n3ccccc23)ccc2ccccc21
InChIInChI=1S/C23H23N2/c1-4-24-20(13-12-19-9-5-6-10-22(19)24)14-15-21-17(2)18(3)25-16-8-7-11-23(21)25/h5-16H,4H2,1-3H3/q+1
InChIKeyMXFZSTJXSFUALJ-UHFFFAOYSA-N
MW327.45 g/mol
LogP5.19
Rot. Bonds3

About 2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium

2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium (PubChem CID 91468063) has the molecular formula C23H23N2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium.

Molecular Properties

Compound Name2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium
PubChem CID91468063
Molecular FormulaC23H23N2+
Molecular Weight327.45 g/mol
Exact Mass327.19
IUPAC Name2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium
SMILESCC[n+]1c(C=Cc2c(C)c(C)n3ccccc23)ccc2ccccc21
InChIInChI=1S/C23H23N2/c1-4-24-20(13-12-19-9-5-6-10-22(19)24)14-15-21-17(2)18(3)25-16-8-7-11-23(21)25/h5-16H,4H2,1-3H3/q+1
InChIKeyMXFZSTJXSFUALJ-UHFFFAOYSA-N
XLogP5.19
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 55.19
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
CID 126960352
1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
CID 86160176
4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
CID 54378783
2,3-dimethylindolizine-1-carbothialdehyde
CID 4135016
[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]benzene-1,2-diol
CID 59595288
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
1-ethyl-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 86160184
N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
CID 555196
1-propyl-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 3603402
1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium
CID 6139447
1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium?
The IUPAC name of 2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium (CID 91468063) is 2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium.
What is the SMILES notation for 2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium?
The canonical SMILES for 2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium is CC[n+]1c(C=Cc2c(C)c(C)n3ccccc23)ccc2ccccc21.
What is the InChIKey of 2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium?
The InChIKey is MXFZSTJXSFUALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2/c1-4-24-20(13-12-19-9-5-6-10-22(19)24)14-15-21-17(2)18(3)25-16-8-7-11-23(21)25/h5-16H,4H2,1-3H3/q+1.
What are the key properties of 2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium?
2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium has a molecular weight of 327.45 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium is sourced from PubChem (CID 91468063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).