diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium

C8H19N2O4S+ — CID 86641822

IUPACdiethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium
SMILESCC[N+](CC)(CCC(=O)OC)S(N)(=O)=O
InChIInChI=1S/C8H19N2O4S/c1-4-10(5-2,15(9,12)13)7-6-8(11)14-3/h4-7H2,1-3H3,(H2,9,12,13)/q+1
InChIKeyXVRFDCZRWYHCRF-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.39
Rot. Bonds6

About diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium

diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium (PubChem CID 86641822) has the molecular formula C8H19N2O4S+ and a molecular weight of 239.32 g/mol. Its IUPAC name is diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium.

Molecular Properties

Compound Namediethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium
PubChem CID86641822
Molecular FormulaC8H19N2O4S+
Molecular Weight239.32 g/mol
Exact Mass239.11
IUPAC Namediethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium
SMILESCC[N+](CC)(CCC(=O)OC)S(N)(=O)=O
InChIInChI=1S/C8H19N2O4S/c1-4-10(5-2,15(9,12)13)7-6-8(11)14-3/h4-7H2,1-3H3,(H2,9,12,13)/q+1
InChIKeyXVRFDCZRWYHCRF-UHFFFAOYSA-N
XLogP-0.39
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium?
The IUPAC name of diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium (CID 86641822) is diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium.
What is the SMILES notation for diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium?
The canonical SMILES for diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium is CC[N+](CC)(CCC(=O)OC)S(N)(=O)=O.
What is the InChIKey of diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium?
The InChIKey is XVRFDCZRWYHCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N2O4S/c1-4-10(5-2,15(9,12)13)7-6-8(11)14-3/h4-7H2,1-3H3,(H2,9,12,13)/q+1.
What are the key properties of diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium?
diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium has a molecular weight of 239.32 g/mol, XLogP of -0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(3-methoxy-3-oxopropyl)-sulfamoylazanium is sourced from PubChem (CID 86641822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).