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

C16H13ClINS — CID 56969496

IUPAC2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
SMILESC[n+]1c(/C=C/c2ccc(Cl)s2)ccc2ccccc21.[I-]
InChIInChI=1S/C16H13ClNS.HI/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;1H/q+1;/p-1/b9-8+;
InChIKeyGWVBWUIYIHPALX-HRNDJLQDSA-M
MW413.71 g/mol
LogP1.55
Rot. Bonds2

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

2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide (PubChem CID 56969496) has the molecular formula C16H13ClINS and a molecular weight of 413.71 g/mol. Its IUPAC name is 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
PubChem CID56969496
Molecular FormulaC16H13ClINS
Molecular Weight413.71 g/mol
Exact Mass412.95
IUPAC Name2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
SMILESC[n+]1c(/C=C/c2ccc(Cl)s2)ccc2ccccc21.[I-]
InChIInChI=1S/C16H13ClNS.HI/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;1H/q+1;/p-1/b9-8+;
InChIKeyGWVBWUIYIHPALX-HRNDJLQDSA-M
XLogP1.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.71
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
CID 56969497
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 iodide
CID 54607793
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium
CID 54607794
2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
CID 118736720
1-methylquinolin-1-ium-2-carbaldehyde
CID 14454052
2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium
CID 87742498
N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
CID 91456994
2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide
CID 118736714

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide?
The IUPAC name of 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide (CID 56969496) is 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide is C[n+]1c(/C=C/c2ccc(Cl)s2)ccc2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide?
The InChIKey is GWVBWUIYIHPALX-HRNDJLQDSA-M. The full InChI is InChI=1S/C16H13ClNS.HI/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;1H/q+1;/p-1/b9-8+;.
What are the key properties of 2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide?
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide has a molecular weight of 413.71 g/mol, XLogP of 1.55, 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 iodide is sourced from PubChem (CID 56969496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).