azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate

C14H26N2O5S — CID 141056778

IUPACazanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate
SMILESCN(C)c1cccc(OCCCC(C)(C)OS(=O)(=O)[O-])c1.[NH4+]
InChIInChI=1S/C14H23NO5S.H3N/c1-14(2,20-21(16,17)18)9-6-10-19-13-8-5-7-12(11-13)15(3)4;/h5,7-8,11H,6,9-10H2,1-4H3,(H,16,17,18);1H3
InChIKeyMAMOWAHPZCTVTF-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.54
Rot. Bonds8

About azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate

azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate (PubChem CID 141056778) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate.

Molecular Properties

Compound Nameazanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate
PubChem CID141056778
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Nameazanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate
SMILESCN(C)c1cccc(OCCCC(C)(C)OS(=O)(=O)[O-])c1.[NH4+]
InChIInChI=1S/C14H23NO5S.H3N/c1-14(2,20-21(16,17)18)9-6-10-19-13-8-5-7-12(11-13)15(3)4;/h5,7-8,11H,6,9-10H2,1-4H3,(H,16,17,18);1H3
InChIKeyMAMOWAHPZCTVTF-UHFFFAOYSA-N
XLogP2.54
TPSA115.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

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CID 65248872
CID 71254525
CID 71254525
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
3-[2-(4-iodophenoxy)ethoxy]-N,N-dimethylaniline
CID 141496983
3-[2-[3-(dimethylamino)phenoxy]ethyl-methylamino]propanoic acid
CID 82224178
3-[2-(diethylamino)ethoxy]-N,N-dimethylaniline
CID 58006190
3-[3-[2-(2-aminoethoxy)ethoxy]propoxy]-N,N-dimethylaniline
CID 82353541
N,N-dimethyl-3-[4-(2-methylpropylamino)butoxy]aniline
CID 62485229
N-[2-[3-(dimethylamino)phenoxy]ethyl]-2-methylaniline
CID 62584415
N,N-dimethyl-3-[2-[(2-methylcyclohexyl)amino]ethoxy]aniline
CID 62585348
2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 70806398
N,N-dimethyl-3-(2-phenylsulfanylethoxy)aniline
CID 79403547

Frequently Asked Questions

What is the IUPAC name of azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate?
The IUPAC name of azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate (CID 141056778) is azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate.
What is the SMILES notation for azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate?
The canonical SMILES for azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate is CN(C)c1cccc(OCCCC(C)(C)OS(=O)(=O)[O-])c1.[NH4+].
What is the InChIKey of azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate?
The InChIKey is MAMOWAHPZCTVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S.H3N/c1-14(2,20-21(16,17)18)9-6-10-19-13-8-5-7-12(11-13)15(3)4;/h5,7-8,11H,6,9-10H2,1-4H3,(H,16,17,18);1H3.
What are the key properties of azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate?
azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate has a molecular weight of 334.44 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [5-[3-(dimethylamino)phenoxy]-2-methylpentan-2-yl] sulfate is sourced from PubChem (CID 141056778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).