butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium)

C10H30N2O7S2 — CID 141427409

IUPACbutane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium)
SMILESCCCCS(=O)(=O)[O-].C[NH+](C)C.C[NH+](C)C.O=S(=O)([O-])O
InChIInChI=1S/C4H10O3S.2C3H9N.H2O4S/c1-2-3-4-8(5,6)7;2*1-4(2)3;1-5(2,3)4/h2-4H2,1H3,(H,5,6,7);2*1-3H3;(H2,1,2,3,4)
InChIKeyWXNLCDYEMLXCKA-UHFFFAOYSA-N
MW354.49 g/mol
LogP-3.14
Rot. Bonds3

About butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium)

butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium) (PubChem CID 141427409) has the molecular formula C10H30N2O7S2 and a molecular weight of 354.49 g/mol. Its IUPAC name is butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium).

Molecular Properties

Compound Namebutane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium)
PubChem CID141427409
Molecular FormulaC10H30N2O7S2
Molecular Weight354.49 g/mol
Exact Mass354.15
IUPAC Namebutane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium)
SMILESCCCCS(=O)(=O)[O-].C[NH+](C)C.C[NH+](C)C.O=S(=O)([O-])O
InChIInChI=1S/C4H10O3S.2C3H9N.H2O4S/c1-2-3-4-8(5,6)7;2*1-4(2)3;1-5(2,3)4/h2-4H2,1H3,(H,5,6,7);2*1-3H3;(H2,1,2,3,4)
InChIKeyWXNLCDYEMLXCKA-UHFFFAOYSA-N
XLogP-3.14
TPSA143.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 5-3.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

lithium butane-1-sulfonate
CID 23684871
aluminum tris(butane-1-sulfonate)
CID 158588198
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
silver decane-1-sulfonate
CID 18615614
silver pentadecane-1-sulfonate
CID 102573896
cesium hexane-1-sulfonate
CID 141317548
tris(dodecane-1-sulfonate);samarium(3+)
CID 102487842
sodium;pentane-1-sulfonate;hydrate
CID 23693099
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium dodecane-1-sulfonate
CID 23665726

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium)?
The IUPAC name of butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium) (CID 141427409) is butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium).
What is the SMILES notation for butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium)?
The canonical SMILES for butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium) is CCCCS(=O)(=O)[O-].C[NH+](C)C.C[NH+](C)C.O=S(=O)([O-])O.
What is the InChIKey of butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium)?
The InChIKey is WXNLCDYEMLXCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.2C3H9N.H2O4S/c1-2-3-4-8(5,6)7;2*1-4(2)3;1-5(2,3)4/h2-4H2,1H3,(H,5,6,7);2*1-3H3;(H2,1,2,3,4).
What are the key properties of butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium)?
butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium) has a molecular weight of 354.49 g/mol, XLogP of -3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium) is sourced from PubChem (CID 141427409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).