butylazanium;N-butylsulfamate

C8H22N2O3S — CID 134895769

IUPACbutylazanium;N-butylsulfamate
SMILESCCCCNS(=O)(=O)[O-].CCCC[NH3+]
InChIInChI=1S/C4H11NO3S.C4H11N/c1-2-3-4-5-9(6,7)8;1-2-3-4-5/h5H,2-4H2,1H3,(H,6,7,8);2-5H2,1H3
InChIKeySJHAPUSRGSHPHZ-UHFFFAOYSA-N
MW226.34 g/mol
LogP-0.14
Rot. Bonds6

About butylazanium;N-butylsulfamate

butylazanium;N-butylsulfamate (PubChem CID 134895769) has the molecular formula C8H22N2O3S and a molecular weight of 226.34 g/mol. Its IUPAC name is butylazanium;N-butylsulfamate.

Molecular Properties

Compound Namebutylazanium;N-butylsulfamate
PubChem CID134895769
Molecular FormulaC8H22N2O3S
Molecular Weight226.34 g/mol
Exact Mass226.14
IUPAC Namebutylazanium;N-butylsulfamate
SMILESCCCCNS(=O)(=O)[O-].CCCC[NH3+]
InChIInChI=1S/C4H11NO3S.C4H11N/c1-2-3-4-5-9(6,7)8;1-2-3-4-5/h5H,2-4H2,1H3,(H,6,7,8);2-5H2,1H3
InChIKeySJHAPUSRGSHPHZ-UHFFFAOYSA-N
XLogP-0.14
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 5-0.14
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'}

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Frequently Asked Questions

What is the IUPAC name of butylazanium;N-butylsulfamate?
The IUPAC name of butylazanium;N-butylsulfamate (CID 134895769) is butylazanium;N-butylsulfamate.
What is the SMILES notation for butylazanium;N-butylsulfamate?
The canonical SMILES for butylazanium;N-butylsulfamate is CCCCNS(=O)(=O)[O-].CCCC[NH3+].
What is the InChIKey of butylazanium;N-butylsulfamate?
The InChIKey is SJHAPUSRGSHPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S.C4H11N/c1-2-3-4-5-9(6,7)8;1-2-3-4-5/h5H,2-4H2,1H3,(H,6,7,8);2-5H2,1H3.
What are the key properties of butylazanium;N-butylsulfamate?
butylazanium;N-butylsulfamate has a molecular weight of 226.34 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium;N-butylsulfamate is sourced from PubChem (CID 134895769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).