[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium

C16H26N2O2S — CID 155692450

IUPAC[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium
SMILESCCCC(C(=O)Nc1c(C)cc(OC)cc1C)[N+](C)(C)[S-]
InChIInChI=1S/C16H26N2O2S/c1-7-8-14(18(4,5)21)16(19)17-15-11(2)9-13(20-6)10-12(15)3/h9-10,14H,7-8H2,1-6H3,(H,17,19)
InChIKeySWJIFLDCZHWYFG-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.96
Rot. Bonds6

About [1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium

[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium (PubChem CID 155692450) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is [1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium.

Molecular Properties

Compound Name[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium
PubChem CID155692450
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium
SMILESCCCC(C(=O)Nc1c(C)cc(OC)cc1C)[N+](C)(C)[S-]
InChIInChI=1S/C16H26N2O2S/c1-7-8-14(18(4,5)21)16(19)17-15-11(2)9-13(20-6)10-12(15)3/h9-10,14H,7-8H2,1-6H3,(H,17,19)
InChIKeySWJIFLDCZHWYFG-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

triethyl-[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]azanium
CID 160866649
ethyl-[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-methyl-propylazanium
CID 155693210
[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium
CID 155692841
[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692415
N-(4-methoxy-2,6-dimethylphenyl)butanamide
CID 155118629
2-(1-ethylphospholan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)pentanamide;yttrium
CID 158659202
ethyl-[1-(4-methoxy-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethylphosphanium;yttrium
CID 160551693
N-(4-methoxy-2,6-dimethylphenyl)acetamide
CID 5268765
ethyl 2-[2-(dimethylamino)pentanoylamino]-5-methoxy-3-methylbenzoate;yttrium
CID 155692910
tributyl-[2-(4-methoxy-2,6-dimethylanilino)-2-oxoethyl]phosphanium;yttrium
CID 157204933
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692829
[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium
CID 158588528

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium?
The IUPAC name of [1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium (CID 155692450) is [1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium.
What is the SMILES notation for [1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium?
The canonical SMILES for [1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium is CCCC(C(=O)Nc1c(C)cc(OC)cc1C)[N+](C)(C)[S-].
What is the InChIKey of [1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium?
The InChIKey is SWJIFLDCZHWYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-7-8-14(18(4,5)21)16(19)17-15-11(2)9-13(20-6)10-12(15)3/h9-10,14H,7-8H2,1-6H3,(H,17,19).
What are the key properties of [1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium?
[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium has a molecular weight of 310.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium is sourced from PubChem (CID 155692450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).