N-(3-oxobutanoyl)sulfamate;triethylazanium

C10H22N2O5S — CID 11358019

IUPACN-(3-oxobutanoyl)sulfamate;triethylazanium
SMILESCC(=O)CC(=O)NS(=O)(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C6H15N.C4H7NO5S/c1-4-7(5-2)6-3;1-3(6)2-4(7)5-11(8,9)10/h4-6H2,1-3H3;2H2,1H3,(H,5,7)(H,8,9,10)
InChIKeyDMZUSFYWKZBCEV-UHFFFAOYSA-N
MW282.36 g/mol
LogP-1.53
Rot. Bonds6

About N-(3-oxobutanoyl)sulfamate;triethylazanium

N-(3-oxobutanoyl)sulfamate;triethylazanium (PubChem CID 11358019) has the molecular formula C10H22N2O5S and a molecular weight of 282.36 g/mol. Its IUPAC name is N-(3-oxobutanoyl)sulfamate;triethylazanium.

Molecular Properties

Compound NameN-(3-oxobutanoyl)sulfamate;triethylazanium
PubChem CID11358019
Molecular FormulaC10H22N2O5S
Molecular Weight282.36 g/mol
Exact Mass282.12
IUPAC NameN-(3-oxobutanoyl)sulfamate;triethylazanium
SMILESCC(=O)CC(=O)NS(=O)(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C6H15N.C4H7NO5S/c1-4-7(5-2)6-3;1-3(6)2-4(7)5-11(8,9)10/h4-6H2,1-3H3;2H2,1H3,(H,5,7)(H,8,9,10)
InChIKeyDMZUSFYWKZBCEV-UHFFFAOYSA-N
XLogP-1.53
TPSA107.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate
CID 162216137
methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate
CID 159658686
nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid)
CID 173419064
silver pentane-2,4-dione
CID 21252539
lithium triethylazanium
CID 58758998
1-aminoethanesulfonate;triethylazanium
CID 141340656
dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione)
CID 173275993
Lithium pentane-2,4-dione
CID 86735745
tetrakis(acetonitrile);nonakis(oxygen(2-));pentakis(triethylazanium);vanadium;tetrakis(vanadium(4+));tetrasulfate
CID 139173572
hydrogen carbonate;bis(triethylazanium);formate
CID 159663993
heptane-2,4,5-trione
CID 19107182
silver 2,4-dioxopentanoate
CID 87329053

Frequently Asked Questions

What is the IUPAC name of N-(3-oxobutanoyl)sulfamate;triethylazanium?
The IUPAC name of N-(3-oxobutanoyl)sulfamate;triethylazanium (CID 11358019) is N-(3-oxobutanoyl)sulfamate;triethylazanium.
What is the SMILES notation for N-(3-oxobutanoyl)sulfamate;triethylazanium?
The canonical SMILES for N-(3-oxobutanoyl)sulfamate;triethylazanium is CC(=O)CC(=O)NS(=O)(=O)[O-].CC[NH+](CC)CC.
What is the InChIKey of N-(3-oxobutanoyl)sulfamate;triethylazanium?
The InChIKey is DMZUSFYWKZBCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4H7NO5S/c1-4-7(5-2)6-3;1-3(6)2-4(7)5-11(8,9)10/h4-6H2,1-3H3;2H2,1H3,(H,5,7)(H,8,9,10).
What are the key properties of N-(3-oxobutanoyl)sulfamate;triethylazanium?
N-(3-oxobutanoyl)sulfamate;triethylazanium has a molecular weight of 282.36 g/mol, XLogP of -1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxobutanoyl)sulfamate;triethylazanium is sourced from PubChem (CID 11358019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).