azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate

C15H41NO5SSi4 — CID 178068199

IUPACazanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate
SMILESC[Si](C)(C)O[Si](CCSCCCC(=O)[O-])(O[Si](C)(C)C)O[Si](C)(C)C.[NH4+]
InChIInChI=1S/C15H38O5SSi4.H3N/c1-22(2,3)18-25(19-23(4,5)6,20-24(7,8)9)14-13-21-12-10-11-15(16)17;/h10-14H2,1-9H3,(H,16,17);1H3
InChIKeyKQIIXUNCCFMABM-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.12
Rot. Bonds13

About azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate

azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate (PubChem CID 178068199) has the molecular formula C15H41NO5SSi4 and a molecular weight of 459.91 g/mol. Its IUPAC name is azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate.

Molecular Properties

Compound Nameazanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate
PubChem CID178068199
Molecular FormulaC15H41NO5SSi4
Molecular Weight459.91 g/mol
Exact Mass459.18
IUPAC Nameazanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate
SMILESC[Si](C)(C)O[Si](CCSCCCC(=O)[O-])(O[Si](C)(C)C)O[Si](C)(C)C.[NH4+]
InChIInChI=1S/C15H38O5SSi4.H3N/c1-22(2,3)18-25(19-23(4,5)6,20-24(7,8)9)14-13-21-12-10-11-15(16)17;/h10-14H2,1-9H3,(H,16,17);1H3
InChIKeyKQIIXUNCCFMABM-UHFFFAOYSA-N
XLogP4.12
TPSA104.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-(3-carboxylatopropylsulfanyl)butanoate
CID 22572369
3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid
CID 178068196
sodium 5-trimethylsilylpentanoate
CID 157288154
5-[[butyl-[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]pentanoate
CID 20588934
zinc bis(3-octadecylsulfanylpropanoate)
CID 18417194
calcium 3-dodecylsulfanylpropanoate
CID 21119810
azanium tris(pentanoate)
CID 21124108
tris(pentanoate);rhodium(3+)
CID 51036063
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-tris(trimethylsilyloxy)silylpropyl]but-2-enedioate
CID 154150838
diazanium;decanedioate;tetrahydrate
CID 164522068
octasodium;4-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42S,43S,44R,45S,46S,47S,48S,49S,50S,51S,52S,53S,54S,55S,56S)-10,15,20,25,30,35,40-heptakis(3-carboxylatopropylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]butanoate
CID 51010445
1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate
CID 162254681

Frequently Asked Questions

What is the IUPAC name of azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate?
The IUPAC name of azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate (CID 178068199) is azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate.
What is the SMILES notation for azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate?
The canonical SMILES for azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate is C[Si](C)(C)O[Si](CCSCCCC(=O)[O-])(O[Si](C)(C)C)O[Si](C)(C)C.[NH4+].
What is the InChIKey of azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate?
The InChIKey is KQIIXUNCCFMABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H38O5SSi4.H3N/c1-22(2,3)18-25(19-23(4,5)6,20-24(7,8)9)14-13-21-12-10-11-15(16)17;/h10-14H2,1-9H3,(H,16,17);1H3.
What are the key properties of azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate?
azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate has a molecular weight of 459.91 g/mol, XLogP of 4.12, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoate is sourced from PubChem (CID 178068199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).