1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium

C18H11F5N+ — CID 89289948

IUPAC1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
SMILESC[n+]1c(/C=C/c2c(F)c(F)c(F)c(F)c2F)ccc2ccccc21
InChIInChI=1S/C18H11F5N/c1-24-11(7-6-10-4-2-3-5-13(10)24)8-9-12-14(19)16(21)18(23)17(22)15(12)20/h2-9H,1H3/q+1/b9-8+
InChIKeyYUWOTLTZGAATMC-CMDGGOBGSA-N
MW336.28 g/mol
LogP4.53
Rot. Bonds2

About 1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium

1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium (PubChem CID 89289948) has the molecular formula C18H11F5N+ and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
PubChem CID89289948
Molecular FormulaC18H11F5N+
Molecular Weight336.28 g/mol
Exact Mass336.08
IUPAC Name1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
SMILESC[n+]1c(/C=C/c2c(F)c(F)c(F)c(F)c2F)ccc2ccccc21
InChIInChI=1S/C18H11F5N/c1-24-11(7-6-10-4-2-3-5-13(10)24)8-9-12-14(19)16(21)18(23)17(22)15(12)20/h2-9H,1H3/q+1/b9-8+
InChIKeyYUWOTLTZGAATMC-CMDGGOBGSA-N
XLogP4.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 91055292
1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium
CID 72508261
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-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide
CID 118736714
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium
CID 56969497
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
CID 56969496
2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
CID 118736720
2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium
CID 87742498
2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
CID 70577732
N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
CID 91456994

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium?
The IUPAC name of 1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium (CID 89289948) is 1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium.
What is the SMILES notation for 1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium?
The canonical SMILES for 1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium is C[n+]1c(/C=C/c2c(F)c(F)c(F)c(F)c2F)ccc2ccccc21.
What is the InChIKey of 1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium?
The InChIKey is YUWOTLTZGAATMC-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H11F5N/c1-24-11(7-6-10-4-2-3-5-13(10)24)8-9-12-14(19)16(21)18(23)17(22)15(12)20/h2-9H,1H3/q+1/b9-8+.
What are the key properties of 1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium?
1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium has a molecular weight of 336.28 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium is sourced from PubChem (CID 89289948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).