2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide

C19H17FINO — CID 118736714

IUPAC2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide
SMILESCOc1cc(/C=C/c2ccc3ccccc3[n+]2C)ccc1F.[I-]
InChIInChI=1S/C19H17FNO.HI/c1-21-16(11-9-15-5-3-4-6-18(15)21)10-7-14-8-12-17(20)19(13-14)22-2;/h3-13H,1-2H3;1H/q+1;/p-1/b10-7+;
InChIKeyTZSICGDZPWHUKF-HCUGZAAXSA-M
MW421.25 g/mol
LogP0.99
Rot. Bonds3

About 2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide

2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide (PubChem CID 118736714) has the molecular formula C19H17FINO and a molecular weight of 421.25 g/mol. Its IUPAC name is 2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide
PubChem CID118736714
Molecular FormulaC19H17FINO
Molecular Weight421.25 g/mol
Exact Mass421.03
IUPAC Name2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide
SMILESCOc1cc(/C=C/c2ccc3ccccc3[n+]2C)ccc1F.[I-]
InChIInChI=1S/C19H17FNO.HI/c1-21-16(11-9-15-5-3-4-6-18(15)21)10-7-14-8-12-17(20)19(13-14)22-2;/h3-13H,1-2H3;1H/q+1;/p-1/b10-7+;
InChIKeyTZSICGDZPWHUKF-HCUGZAAXSA-M
XLogP0.99
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 50.99
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-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate
CID 139071916
benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 166450315
1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
CID 89289948
2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
CID 70577732
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
CID 54607793
1-ethyl-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 86160184
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
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
2-[(Z)-2-(4-methoxyphenyl)ethenyl]-1-oxidoquinolin-1-ium
CID 18527793

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide?
The IUPAC name of 2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide (CID 118736714) is 2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide is COc1cc(/C=C/c2ccc3ccccc3[n+]2C)ccc1F.[I-].
What is the InChIKey of 2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide?
The InChIKey is TZSICGDZPWHUKF-HCUGZAAXSA-M. The full InChI is InChI=1S/C19H17FNO.HI/c1-21-16(11-9-15-5-3-4-6-18(15)21)10-7-14-8-12-17(20)19(13-14)22-2;/h3-13H,1-2H3;1H/q+1;/p-1/b10-7+;.
What are the key properties of 2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide?
2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide has a molecular weight of 421.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide is sourced from PubChem (CID 118736714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).