2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

C15H23IN2O3S — CID 15724585

IUPAC2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
SMILESCCSCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
InChIInChI=1S/C15H23N2O3S.HI/c1-4-16-9-7-6-8-14(16)12-17(13(3)18)15(19)20-10-11-21-5-2;/h6-9H,4-5,10-12H2,1-3H3;1H/q+1;/p-1
InChIKeyQEKSKTHIUVEOQW-UHFFFAOYSA-M
MW438.33 g/mol
LogP-0.76
Rot. Bonds7

About 2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 15724585) has the molecular formula C15H23IN2O3S and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

Compound Name2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
PubChem CID15724585
Molecular FormulaC15H23IN2O3S
Molecular Weight438.33 g/mol
Exact Mass438.05
IUPAC Name2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
SMILESCCSCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
InChIInChI=1S/C15H23N2O3S.HI/c1-4-16-9-7-6-8-14(16)12-17(13(3)18)15(19)20-10-11-21-5-2;/h6-9H,4-5,10-12H2,1-3H3;1H/q+1;/p-1
InChIKeyQEKSKTHIUVEOQW-UHFFFAOYSA-M
XLogP-0.76
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The IUPAC name of 2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 15724585) is 2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.
What is the SMILES notation for 2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The canonical SMILES for 2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is CCSCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-].
What is the InChIKey of 2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The InChIKey is QEKSKTHIUVEOQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23N2O3S.HI/c1-4-16-9-7-6-8-14(16)12-17(13(3)18)15(19)20-10-11-21-5-2;/h6-9H,4-5,10-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 438.33 g/mol, XLogP of -0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 15724585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).