[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium

C17H25ClN2O3SY — CID 155692841

IUPAC[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium
SMILESCCCC(C(=O)Nc1c(C)cc(Cl)cc1C(=O)OCC)[N+](C)(C)[S-].[Y]
InChIInChI=1S/C17H25ClN2O3S.Y/c1-6-8-14(20(4,5)24)16(21)19-15-11(3)9-12(18)10-13(15)17(22)23-7-2;/h9-10,14H,6-8H2,1-5H3,(H,19,21);
InChIKeyXTCAKYKSGFZIMF-UHFFFAOYSA-N
MW461.82 g/mol
LogP3.47
Rot. Bonds7

About [1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium

[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium (PubChem CID 155692841) has the molecular formula C17H25ClN2O3SY and a molecular weight of 461.82 g/mol. Its IUPAC name is [1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium.

Molecular Properties

Compound Name[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium
PubChem CID155692841
Molecular FormulaC17H25ClN2O3SY
Molecular Weight461.82 g/mol
Exact Mass461.03
IUPAC Name[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium
SMILESCCCC(C(=O)Nc1c(C)cc(Cl)cc1C(=O)OCC)[N+](C)(C)[S-].[Y]
InChIInChI=1S/C17H25ClN2O3S.Y/c1-6-8-14(20(4,5)24)16(21)19-15-11(3)9-12(18)10-13(15)17(22)23-7-2;/h9-10,14H,6-8H2,1-5H3,(H,19,21);
InChIKeyXTCAKYKSGFZIMF-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.82
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692829
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium
CID 155692450
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 161410080
ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
CID 155692825
[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
CID 155693014
ethyl 2-[2-(dimethylamino)pentanoylamino]-5-methoxy-3-methylbenzoate;yttrium
CID 155692910
ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
CID 160989260
cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate
CID 155692959
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269884
[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692415

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium?
The IUPAC name of [1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium (CID 155692841) is [1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium.
What is the SMILES notation for [1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium?
The canonical SMILES for [1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium is CCCC(C(=O)Nc1c(C)cc(Cl)cc1C(=O)OCC)[N+](C)(C)[S-].[Y].
What is the InChIKey of [1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium?
The InChIKey is XTCAKYKSGFZIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3S.Y/c1-6-8-14(20(4,5)24)16(21)19-15-11(3)9-12(18)10-13(15)17(22)23-7-2;/h9-10,14H,6-8H2,1-5H3,(H,19,21);.
What are the key properties of [1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium?
[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium has a molecular weight of 461.82 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium is sourced from PubChem (CID 155692841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).