2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide

C21H22INO5 — CID 71385743

IUPAC2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide
SMILESCOc1cc(C(=O)OCC[n+]2cccc3ccccc32)cc(OC)c1OC.[I-]
InChIInChI=1S/C21H22NO5.HI/c1-24-18-13-16(14-19(25-2)20(18)26-3)21(23)27-12-11-22-10-6-8-15-7-4-5-9-17(15)22;/h4-10,13-14H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyUYNKOKJGNXONMC-UHFFFAOYSA-M
MW495.31 g/mol
LogP0.01
Rot. Bonds7

About 2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide

2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide (PubChem CID 71385743) has the molecular formula C21H22INO5 and a molecular weight of 495.31 g/mol. Its IUPAC name is 2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide.

Molecular Properties

Compound Name2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide
PubChem CID71385743
Molecular FormulaC21H22INO5
Molecular Weight495.31 g/mol
Exact Mass495.05
IUPAC Name2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide
SMILESCOc1cc(C(=O)OCC[n+]2cccc3ccccc32)cc(OC)c1OC.[I-]
InChIInChI=1S/C21H22NO5.HI/c1-24-18-13-16(14-19(25-2)20(18)26-3)21(23)27-12-11-22-10-6-8-15-7-4-5-9-17(15)22;/h4-10,13-14H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyUYNKOKJGNXONMC-UHFFFAOYSA-M
XLogP0.01
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.31
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
CID 8013093
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
CID 40612973
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 164946311
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
diethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium chloride
CID 20291
(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
CID 9244590

Frequently Asked Questions

What is the IUPAC name of 2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide?
The IUPAC name of 2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide (CID 71385743) is 2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide.
What is the SMILES notation for 2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide?
The canonical SMILES for 2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide is COc1cc(C(=O)OCC[n+]2cccc3ccccc32)cc(OC)c1OC.[I-].
What is the InChIKey of 2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide?
The InChIKey is UYNKOKJGNXONMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22NO5.HI/c1-24-18-13-16(14-19(25-2)20(18)26-3)21(23)27-12-11-22-10-6-8-15-7-4-5-9-17(15)22;/h4-10,13-14H,11-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide?
2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide has a molecular weight of 495.31 g/mol, XLogP of 0.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide is sourced from PubChem (CID 71385743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).