[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

C23H44N4O5S — CID 140655763

IUPAC[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C7H9N3O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-16H2,1-4H3;5-6H,1-2,4H2,(H,12,13,14)/q+1;/p-1/t;5-,6+/m.0/s1
InChIKeyUMEOOFDCDQYESY-WSMZBUKVSA-M
MW488.70 g/mol
LogP4.17
Rot. Bonds14

About [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (PubChem CID 140655763) has the molecular formula C23H44N4O5S and a molecular weight of 488.70 g/mol. Its IUPAC name is [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.

Molecular Properties

Compound Name[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
PubChem CID140655763
Molecular FormulaC23H44N4O5S
Molecular Weight488.70 g/mol
Exact Mass488.30
IUPAC Name[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C7H9N3O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-16H2,1-4H3;5-6H,1-2,4H2,(H,12,13,14)/q+1;/p-1/t;5-,6+/m.0/s1
InChIKeyUMEOOFDCDQYESY-WSMZBUKVSA-M
XLogP4.17
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.70
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium with MolForge

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Launch Full Analysis

Related Compounds

WCK-4234 sodium
CID 71535518
[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71535519
[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
CID 153321545
(2-Cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 78102468
[(5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89444887
[(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89452683
[butyl(5-propylnonan-5-yl)amino] [(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 89452808
[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate
CID 90088587
[butyl(5-propylnonan-5-yl)amino] [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 90088590
[(2R,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 91864613
[(2S,5S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 117599362
butylamino [(2S,5S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 117623148

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?
The IUPAC name of [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (CID 140655763) is [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.
What is the SMILES notation for [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?
The canonical SMILES for [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].
What is the InChIKey of [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?
The InChIKey is UMEOOFDCDQYESY-WSMZBUKVSA-M. The full InChI is InChI=1S/C16H36N.C7H9N3O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-16H2,1-4H3;5-6H,1-2,4H2,(H,12,13,14)/q+1;/p-1/t;5-,6+/m.0/s1.
What are the key properties of [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?
[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium has a molecular weight of 488.70 g/mol, XLogP of 4.17, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is sourced from PubChem (CID 140655763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).