(4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine

C27H44N3O2S+ — CID 145473526

IUPAC(4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine
SMILESCCCCCc1ccc(CCc2ccc(NSN)cc2)cc1.COC(=O)CCC[N+](C)(C)C
InChIInChI=1S/C19H26N2S.C8H18NO2/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)21-22-20;1-9(2,3)7-5-6-8(10)11-4/h6-9,12-15,21H,2-5,10-11,20H2,1H3;5-7H2,1-4H3/q;+1
InChIKeyXUWUSDJMYSDZOG-UHFFFAOYSA-N
MW474.74 g/mol
LogP5.78
Rot. Bonds13

About (4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine

(4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine (PubChem CID 145473526) has the molecular formula C27H44N3O2S+ and a molecular weight of 474.74 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine
PubChem CID145473526
Molecular FormulaC27H44N3O2S+
Molecular Weight474.74 g/mol
Exact Mass474.31
IUPAC Name(4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine
SMILESCCCCCc1ccc(CCc2ccc(NSN)cc2)cc1.COC(=O)CCC[N+](C)(C)C
InChIInChI=1S/C19H26N2S.C8H18NO2/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)21-22-20;1-9(2,3)7-5-6-8(10)11-4/h6-9,12-15,21H,2-5,10-11,20H2,1H3;5-7H2,1-4H3/q;+1
InChIKeyXUWUSDJMYSDZOG-UHFFFAOYSA-N
XLogP5.78
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine?
The IUPAC name of (4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine (CID 145473526) is (4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine.
What is the SMILES notation for (4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine?
The canonical SMILES for (4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine is CCCCCc1ccc(CCc2ccc(NSN)cc2)cc1.COC(=O)CCC[N+](C)(C)C.
What is the InChIKey of (4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine?
The InChIKey is XUWUSDJMYSDZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2S.C8H18NO2/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)21-22-20;1-9(2,3)7-5-6-8(10)11-4/h6-9,12-15,21H,2-5,10-11,20H2,1H3;5-7H2,1-4H3/q;+1.
What are the key properties of (4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine?
(4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine has a molecular weight of 474.74 g/mol, XLogP of 5.78, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine is sourced from PubChem (CID 145473526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).