sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate

C10H25NO7S2 — CID 171376195

IUPACsulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate
SMILESCC[N+](CC)(CC)CCCCS(=O)(=O)[O-].O=S(=O)(O)O
InChIInChI=1S/C10H23NO3S.H2O4S/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14;1-5(2,3)4/h4-10H2,1-3H3;(H2,1,2,3,4)
InChIKeyHRPHYHKXMQISJC-UHFFFAOYSA-N
MW335.44 g/mol
LogP0.54
Rot. Bonds8

About sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate

sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate (PubChem CID 171376195) has the molecular formula C10H25NO7S2 and a molecular weight of 335.44 g/mol. Its IUPAC name is sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate.

Molecular Properties

Compound Namesulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate
PubChem CID171376195
Molecular FormulaC10H25NO7S2
Molecular Weight335.44 g/mol
Exact Mass335.11
IUPAC Namesulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate
SMILESCC[N+](CC)(CC)CCCCS(=O)(=O)[O-].O=S(=O)(O)O
InChIInChI=1S/C10H23NO3S.H2O4S/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14;1-5(2,3)4/h4-10H2,1-3H3;(H2,1,2,3,4)
InChIKeyHRPHYHKXMQISJC-UHFFFAOYSA-N
XLogP0.54
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 50.54
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(tripropylazaniumyl)butane-1-sulfonate
CID 172751991
hydron;2-(triethylazaniumyl)ethanesulfonate
CID 101285365
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
dodecane-1-sulfonate;tetraethylazanium
CID 88607705
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263
dodecyl(triethyl)azanium;sulfo sulfate
CID 160799346
dihydrogen phosphate;triethyl(3-sulfopropyl)azanium
CID 167413337
4-chlorobutane-1-sulfonate;tetrabutylazanium
CID 86654806
3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 171465470
3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate
CID 171465518

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate?
The IUPAC name of sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate (CID 171376195) is sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate.
What is the SMILES notation for sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate?
The canonical SMILES for sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate is CC[N+](CC)(CC)CCCCS(=O)(=O)[O-].O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate?
The InChIKey is HRPHYHKXMQISJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO3S.H2O4S/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14;1-5(2,3)4/h4-10H2,1-3H3;(H2,1,2,3,4).
What are the key properties of sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate?
sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate has a molecular weight of 335.44 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate is sourced from PubChem (CID 171376195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).