butyl(methyl)azanium;hydrogen sulfate

C5H15NO4S — CID 156631435

IUPACbutyl(methyl)azanium;hydrogen sulfate
SMILESCCCC[NH2+]C.O=S(=O)([O-])O
InChIInChI=1S/C5H13N.H2O4S/c1-3-4-5-6-2;1-5(2,3)4/h6H,3-5H2,1-2H3;(H2,1,2,3,4)
InChIKeyCCPHFVNYGAYVNQ-UHFFFAOYSA-N
MW185.24 g/mol
LogP-1.02
Rot. Bonds3

About butyl(methyl)azanium;hydrogen sulfate

butyl(methyl)azanium;hydrogen sulfate (PubChem CID 156631435) has the molecular formula C5H15NO4S and a molecular weight of 185.24 g/mol. Its IUPAC name is butyl(methyl)azanium;hydrogen sulfate.

Molecular Properties

Compound Namebutyl(methyl)azanium;hydrogen sulfate
PubChem CID156631435
Molecular FormulaC5H15NO4S
Molecular Weight185.24 g/mol
Exact Mass185.07
IUPAC Namebutyl(methyl)azanium;hydrogen sulfate
SMILESCCCC[NH2+]C.O=S(=O)([O-])O
InChIInChI=1S/C5H13N.H2O4S/c1-3-4-5-6-2;1-5(2,3)4/h6H,3-5H2,1-2H3;(H2,1,2,3,4)
InChIKeyCCPHFVNYGAYVNQ-UHFFFAOYSA-N
XLogP-1.02
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl(tridecyl)azanium sulfate
CID 138754430
butyl(methyl)azanium nitrate
CID 134897425
hydrogen sulfate;tetrabutylazanium
CID 520578
dodecyl(methyl)azanium nitrate
CID 161374202
methyl(tridecyl)azanium;pentanoate
CID 87857166
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium)
CID 141427409
3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate
CID 141244074
disodium;ethanolate;hydrogen sulfate
CID 162719425
ethanesulfonic acid;pentane
CID 174496196
sulfuric acid;tridecane
CID 91872702
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701

Frequently Asked Questions

What is the IUPAC name of butyl(methyl)azanium;hydrogen sulfate?
The IUPAC name of butyl(methyl)azanium;hydrogen sulfate (CID 156631435) is butyl(methyl)azanium;hydrogen sulfate.
What is the SMILES notation for butyl(methyl)azanium;hydrogen sulfate?
The canonical SMILES for butyl(methyl)azanium;hydrogen sulfate is CCCC[NH2+]C.O=S(=O)([O-])O.
What is the InChIKey of butyl(methyl)azanium;hydrogen sulfate?
The InChIKey is CCPHFVNYGAYVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.H2O4S/c1-3-4-5-6-2;1-5(2,3)4/h6H,3-5H2,1-2H3;(H2,1,2,3,4).
What are the key properties of butyl(methyl)azanium;hydrogen sulfate?
butyl(methyl)azanium;hydrogen sulfate has a molecular weight of 185.24 g/mol, XLogP of -1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(methyl)azanium;hydrogen sulfate is sourced from PubChem (CID 156631435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).