butyl(dimethyl)azanium;methanesulfonate

C7H19NO3S — CID 167713500

IUPACbutyl(dimethyl)azanium;methanesulfonate
SMILESCCCC[NH+](C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C6H15N.CH4O3S/c1-4-5-6-7(2)3;1-5(2,3)4/h4-6H2,1-3H3;1H3,(H,2,3,4)
InChIKeyOPHSEQBPZNXFOQ-UHFFFAOYSA-N
MW197.30 g/mol
LogP-0.91
Rot. Bonds3

About butyl(dimethyl)azanium;methanesulfonate

butyl(dimethyl)azanium;methanesulfonate (PubChem CID 167713500) has the molecular formula C7H19NO3S and a molecular weight of 197.30 g/mol. Its IUPAC name is butyl(dimethyl)azanium;methanesulfonate.

Molecular Properties

Compound Namebutyl(dimethyl)azanium;methanesulfonate
PubChem CID167713500
Molecular FormulaC7H19NO3S
Molecular Weight197.30 g/mol
Exact Mass197.11
IUPAC Namebutyl(dimethyl)azanium;methanesulfonate
SMILESCCCC[NH+](C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C6H15N.CH4O3S/c1-4-5-6-7(2)3;1-5(2,3)4/h4-6H2,1-3H3;1H3,(H,2,3,4)
InChIKeyOPHSEQBPZNXFOQ-UHFFFAOYSA-N
XLogP-0.91
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl(dimethyl)azanium;methanesulfonate?
The IUPAC name of butyl(dimethyl)azanium;methanesulfonate (CID 167713500) is butyl(dimethyl)azanium;methanesulfonate.
What is the SMILES notation for butyl(dimethyl)azanium;methanesulfonate?
The canonical SMILES for butyl(dimethyl)azanium;methanesulfonate is CCCC[NH+](C)C.CS(=O)(=O)[O-].
What is the InChIKey of butyl(dimethyl)azanium;methanesulfonate?
The InChIKey is OPHSEQBPZNXFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.CH4O3S/c1-4-5-6-7(2)3;1-5(2,3)4/h4-6H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of butyl(dimethyl)azanium;methanesulfonate?
butyl(dimethyl)azanium;methanesulfonate has a molecular weight of 197.30 g/mol, XLogP of -0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(dimethyl)azanium;methanesulfonate is sourced from PubChem (CID 167713500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).