2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium

C16H13ClNS+ — CID 56969497

IUPAC2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium
SMILESC[n+]1c(/C=C/c2ccc(Cl)s2)ccc2ccccc21
InChIInChI=1S/C16H13ClNS/c1-18-13(8-9-14-10-11-16(17)19-14)7-6-12-4-2-3-5-15(12)18/h2-11H,1H3/q+1/b9-8+
InChIKeyXBHTUDDIZOZTJV-CMDGGOBGSA-N
MW286.81 g/mol
LogP4.55
Rot. Bonds2

About 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium

2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium (PubChem CID 56969497) has the molecular formula C16H13ClNS+ and a molecular weight of 286.81 g/mol. Its IUPAC name is 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium.

Molecular Properties

Compound Name2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium
PubChem CID56969497
Molecular FormulaC16H13ClNS+
Molecular Weight286.81 g/mol
Exact Mass286.05
IUPAC Name2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium
SMILESC[n+]1c(/C=C/c2ccc(Cl)s2)ccc2ccccc21
InChIInChI=1S/C16H13ClNS/c1-18-13(8-9-14-10-11-16(17)19-14)7-6-12-4-2-3-5-15(12)18/h2-11H,1H3/q+1/b9-8+
InChIKeyXBHTUDDIZOZTJV-CMDGGOBGSA-N
XLogP4.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
CID 56969496
N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine
CID 53344053
1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium
CID 72508261
2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 91055292
1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
CID 89289948
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium
CID 54607794
1-methylquinolin-1-ium-2-carbaldehyde
CID 14454052
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
CID 54607793
2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium
CID 87742498
2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
CID 118736720
N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
CID 91456994
1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione
CID 69229186

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium?
The IUPAC name of 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium (CID 56969497) is 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium.
What is the SMILES notation for 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium?
The canonical SMILES for 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium is C[n+]1c(/C=C/c2ccc(Cl)s2)ccc2ccccc21.
What is the InChIKey of 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium?
The InChIKey is XBHTUDDIZOZTJV-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13ClNS/c1-18-13(8-9-14-10-11-16(17)19-14)7-6-12-4-2-3-5-15(12)18/h2-11H,1H3/q+1/b9-8+.
What are the key properties of 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium?
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium has a molecular weight of 286.81 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium is sourced from PubChem (CID 56969497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).