ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide

C21H32INO3S — CID 11799702

IUPACethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide
SMILESCCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](C)c1C1CCCC1.[I-]
InChIInChI=1S/C21H32NO3S.HI/c1-6-15-17(21(24)26-9-4)16(7-2)22(5)19(14-12-10-11-13-14)18(15)20(23)25-8-3;/h14H,6-13H2,1-5H3;1H/q+1;/p-1
InChIKeyMNQAPPMGSDWNOT-UHFFFAOYSA-M
MW505.46 g/mol
LogP1.37
Rot. Bonds7

About ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide

ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide (PubChem CID 11799702) has the molecular formula C21H32INO3S and a molecular weight of 505.46 g/mol. Its IUPAC name is ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide.

Molecular Properties

Compound Nameethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide
PubChem CID11799702
Molecular FormulaC21H32INO3S
Molecular Weight505.46 g/mol
Exact Mass505.11
IUPAC Nameethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide
SMILESCCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](C)c1C1CCCC1.[I-]
InChIInChI=1S/C21H32NO3S.HI/c1-6-15-17(21(24)26-9-4)16(7-2)22(5)19(14-12-10-11-13-14)18(15)20(23)25-8-3;/h14H,6-13H2,1-5H3;1H/q+1;/p-1
InChIKeyMNQAPPMGSDWNOT-UHFFFAOYSA-M
XLogP1.37
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide?
The IUPAC name of ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide (CID 11799702) is ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide.
What is the SMILES notation for ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide?
The canonical SMILES for ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide is CCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](C)c1C1CCCC1.[I-].
What is the InChIKey of ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide?
The InChIKey is MNQAPPMGSDWNOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32NO3S.HI/c1-6-15-17(21(24)26-9-4)16(7-2)22(5)19(14-12-10-11-13-14)18(15)20(23)25-8-3;/h14H,6-13H2,1-5H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide?
ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide has a molecular weight of 505.46 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-1-methylpyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 11799702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).