(1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide

C18H24INO3 — CID 44655993

IUPAC(1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide
SMILESCC[N+]1(COC(=O)c2oc3ccccc3c2C)CCCCC1.[I-]
InChIInChI=1S/C18H24NO3.HI/c1-3-19(11-7-4-8-12-19)13-21-18(20)17-14(2)15-9-5-6-10-16(15)22-17;/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3;1H/q+1;/p-1
InChIKeyNVJJAQYYJGFAGQ-UHFFFAOYSA-M
MW429.30 g/mol
LogP0.88
Rot. Bonds4

About (1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide

(1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide (PubChem CID 44655993) has the molecular formula C18H24INO3 and a molecular weight of 429.30 g/mol. Its IUPAC name is (1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide.

Molecular Properties

Compound Name(1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide
PubChem CID44655993
Molecular FormulaC18H24INO3
Molecular Weight429.30 g/mol
Exact Mass429.08
IUPAC Name(1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide
SMILESCC[N+]1(COC(=O)c2oc3ccccc3c2C)CCCCC1.[I-]
InChIInChI=1S/C18H24NO3.HI/c1-3-19(11-7-4-8-12-19)13-21-18(20)17-14(2)15-9-5-6-10-16(15)22-17;/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3;1H/q+1;/p-1
InChIKeyNVJJAQYYJGFAGQ-UHFFFAOYSA-M
XLogP0.88
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
2-piperidin-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate
CID 649473
2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride
CID 44657185
(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 7239384
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2637047
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653287
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium
CID 3143037
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653300

Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide?
The IUPAC name of (1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide (CID 44655993) is (1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide.
What is the SMILES notation for (1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide?
The canonical SMILES for (1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide is CC[N+]1(COC(=O)c2oc3ccccc3c2C)CCCCC1.[I-].
What is the InChIKey of (1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide?
The InChIKey is NVJJAQYYJGFAGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24NO3.HI/c1-3-19(11-7-4-8-12-19)13-21-18(20)17-14(2)15-9-5-6-10-16(15)22-17;/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide?
(1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide has a molecular weight of 429.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide is sourced from PubChem (CID 44655993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).