methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate

C15H65N5O11S2 — CID 159658686

IUPACmethane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate
SMILESC.C.C.CC(=O)CC(=O)NS(=O)(=O)[O-].C[NH+](C)C.C[NH+](C)C.NS(=O)(=O)[O-].O=C1NC(=O)O1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C4H7NO5S.2C3H9N.C2HNO3.3CH4.H3NO3S.12H2/c1-3(6)2-4(7)5-11(8,9)10;2*1-4(2)3;4-1-3-2(5)6-1;;;;1-5(2,3)4;;;;;;;;;;;;/h2H2,1H3,(H,5,7)(H,8,9,10);2*1-3H3;(H,3,4,5);3*1H4;(H3,1,2,3,4);12*1H
InChIKeyMSMVPBGLJGWADY-UHFFFAOYSA-N
MW555.84 g/mol
LogP-0.82
Rot. Bonds3

About methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate

methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate (PubChem CID 159658686) has the molecular formula C15H65N5O11S2 and a molecular weight of 555.84 g/mol. Its IUPAC name is methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate.

Molecular Properties

Compound Namemethane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate
PubChem CID159658686
Molecular FormulaC15H65N5O11S2
Molecular Weight555.84 g/mol
Exact Mass555.41
IUPAC Namemethane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate
SMILESC.C.C.CC(=O)CC(=O)NS(=O)(=O)[O-].C[NH+](C)C.C[NH+](C)C.NS(=O)(=O)[O-].O=C1NC(=O)O1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C4H7NO5S.2C3H9N.C2HNO3.3CH4.H3NO3S.12H2/c1-3(6)2-4(7)5-11(8,9)10;2*1-4(2)3;4-1-3-2(5)6-1;;;;1-5(2,3)4;;;;;;;;;;;;/h2H2,1H3,(H,5,7)(H,8,9,10);2*1-3H3;(H,3,4,5);3*1H4;(H3,1,2,3,4);12*1H
InChIKeyMSMVPBGLJGWADY-UHFFFAOYSA-N
XLogP-0.82
TPSA250.87 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.84
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate with MolForge

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Related Compounds

4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate
CID 162216137
N-(3-oxobutanoyl)sulfamate;triethylazanium
CID 11358019
3-oxo-N-(2-sulfamoylethyl)butanamide
CID 60933288
silver pentane-2,4-dione
CID 21252539
dipotassium;4-aminobenzenesulfonate;4-methylideneoxetan-2-one;4-(3-oxobutanoylamino)benzenesulfonate
CID 158211243
dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione)
CID 173275993
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
Lithium pentane-2,4-dione
CID 86735745
pentane-2,4-dione;propane-1,2-diamine
CID 88814334
N-(2,5-dioxopyrrolidin-3-yl)-3-oxobutanamide
CID 110460593

Frequently Asked Questions

What is the IUPAC name of methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate?
The IUPAC name of methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate (CID 159658686) is methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate.
What is the SMILES notation for methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate?
The canonical SMILES for methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate is C.C.C.CC(=O)CC(=O)NS(=O)(=O)[O-].C[NH+](C)C.C[NH+](C)C.NS(=O)(=O)[O-].O=C1NC(=O)O1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate?
The InChIKey is MSMVPBGLJGWADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO5S.2C3H9N.C2HNO3.3CH4.H3NO3S.12H2/c1-3(6)2-4(7)5-11(8,9)10;2*1-4(2)3;4-1-3-2(5)6-1;;;;1-5(2,3)4;;;;;;;;;;;;/h2H2,1H3,(H,5,7)(H,8,9,10);2*1-3H3;(H,3,4,5);3*1H4;(H3,1,2,3,4);12*1H.
What are the key properties of methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate?
methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate has a molecular weight of 555.84 g/mol, XLogP of -0.82, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;molecular hydrogen;1,3-oxazetidine-2,4-dione;N-(3-oxobutanoyl)sulfamate;bis(trimethylazanium);sulfamate is sourced from PubChem (CID 159658686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).