4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate

C20H44N4O10S2 — CID 162216137

IUPAC4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate
SMILESC=C1CC(=O)O1.CC(=O)CC(=O)NS(=O)(=O)[O-].CC[NH+](CC)CC.CC[NH+](CC)CC.NS(=O)(=O)[O-]
InChIInChI=1S/2C6H15N.C4H7NO5S.C4H4O2.H3NO3S/c2*1-4-7(5-2)6-3;1-3(6)2-4(7)5-11(8,9)10;1-3-2-4(5)6-3;1-5(2,3)4/h2*4-6H2,1-3H3;2H2,1H3,(H,5,7)(H,8,9,10);1-2H2;(H3,1,2,3,4)
InChIKeyZTMKACKWFOEKFD-UHFFFAOYSA-N
MW564.72 g/mol
LogP-2.74
Rot. Bonds9

About 4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate

4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate (PubChem CID 162216137) has the molecular formula C20H44N4O10S2 and a molecular weight of 564.72 g/mol. Its IUPAC name is 4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate.

Molecular Properties

Compound Name4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate
PubChem CID162216137
Molecular FormulaC20H44N4O10S2
Molecular Weight564.72 g/mol
Exact Mass564.25
IUPAC Name4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate
SMILESC=C1CC(=O)O1.CC(=O)CC(=O)NS(=O)(=O)[O-].CC[NH+](CC)CC.CC[NH+](CC)CC.NS(=O)(=O)[O-]
InChIInChI=1S/2C6H15N.C4H7NO5S.C4H4O2.H3NO3S/c2*1-4-7(5-2)6-3;1-3(6)2-4(7)5-11(8,9)10;1-3-2-4(5)6-3;1-5(2,3)4/h2*4-6H2,1-3H3;2H2,1H3,(H,5,7)(H,8,9,10);1-2H2;(H3,1,2,3,4)
InChIKeyZTMKACKWFOEKFD-UHFFFAOYSA-N
XLogP-2.74
TPSA221.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.72
LogP ≤ 5-2.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(3-oxobutanoyl)sulfamate;triethylazanium
CID 11358019
methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate
CID 159658686
dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate
CID 158211243
1-aminoethanesulfonate;triethylazanium
CID 141340656
3-oxo-N-(2-sulfamoylethyl)butanamide
CID 60933288
4-acetyl-6-methylidenemorpholin-2-one
CID 134989702
methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione
CID 159616167
ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione
CID 159908450
nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid)
CID 173419064
silver pentane-2,4-dione
CID 21252539
heptane-2,4,5-trione
CID 19107182
lithium triethylazanium
CID 58758998

Frequently Asked Questions

What is the IUPAC name of 4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate?
The IUPAC name of 4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate (CID 162216137) is 4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate.
What is the SMILES notation for 4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate?
The canonical SMILES for 4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate is C=C1CC(=O)O1.CC(=O)CC(=O)NS(=O)(=O)[O-].CC[NH+](CC)CC.CC[NH+](CC)CC.NS(=O)(=O)[O-].
What is the InChIKey of 4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate?
The InChIKey is ZTMKACKWFOEKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15N.C4H7NO5S.C4H4O2.H3NO3S/c2*1-4-7(5-2)6-3;1-3(6)2-4(7)5-11(8,9)10;1-3-2-4(5)6-3;1-5(2,3)4/h2*4-6H2,1-3H3;2H2,1H3,(H,5,7)(H,8,9,10);1-2H2;(H3,1,2,3,4).
What are the key properties of 4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate?
4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate has a molecular weight of 564.72 g/mol, XLogP of -2.74, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate is sourced from PubChem (CID 162216137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).