azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium

C8H17N4O4S+ — CID 151368864

IUPACazidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium
SMILESCC[N+](CC)(CCC(=O)OC)S(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/C8H17N4O4S/c1-4-12(5-2,7-6-8(13)16-3)17(14,15)11-10-9/h4-7H2,1-3H3/q+1
InChIKeyOPZVTAVYDRNWBQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.96
Rot. Bonds7

About azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium

azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium (PubChem CID 151368864) has the molecular formula C8H17N4O4S+ and a molecular weight of 265.31 g/mol. Its IUPAC name is azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium.

Molecular Properties

Compound Nameazidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium
PubChem CID151368864
Molecular FormulaC8H17N4O4S+
Molecular Weight265.31 g/mol
Exact Mass265.10
IUPAC Nameazidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium
SMILESCC[N+](CC)(CCC(=O)OC)S(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/C8H17N4O4S/c1-4-12(5-2,7-6-8(13)16-3)17(14,15)11-10-9/h4-7H2,1-3H3/q+1
InChIKeyOPZVTAVYDRNWBQ-UHFFFAOYSA-N
XLogP0.96
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium?
The IUPAC name of azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium (CID 151368864) is azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium.
What is the SMILES notation for azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium?
The canonical SMILES for azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium is CC[N+](CC)(CCC(=O)OC)S(=O)(=O)N=[N+]=[N-].
What is the InChIKey of azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium?
The InChIKey is OPZVTAVYDRNWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N4O4S/c1-4-12(5-2,7-6-8(13)16-3)17(14,15)11-10-9/h4-7H2,1-3H3/q+1.
What are the key properties of azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium?
azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium has a molecular weight of 265.31 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azidosulfonyl-diethyl-(3-methoxy-3-oxopropyl)azanium is sourced from PubChem (CID 151368864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).