(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium

C23H46N4O6S — CID 175687889

IUPAC(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.[H]/N=C(\[O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H36N.C7H11N3O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h5-16H2,1-4H3;4-5H,1-3H2,(H2,8,11)(H,13,14,15)/q+1;/p-1/t;4-,5+/m.1/s1
InChIKeyQPZBFPHXHQWBHR-SJGICDGZSA-M
MW506.71 g/mol
LogP3.33
Rot. Bonds15

About (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium

(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium (PubChem CID 175687889) has the molecular formula C23H46N4O6S and a molecular weight of 506.71 g/mol. Its IUPAC name is (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium.

Molecular Properties

Compound Name(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium
PubChem CID175687889
Molecular FormulaC23H46N4O6S
Molecular Weight506.71 g/mol
Exact Mass506.31
IUPAC Name(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.[H]/N=C(\[O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H36N.C7H11N3O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h5-16H2,1-4H3;4-5H,1-3H2,(H2,8,11)(H,13,14,15)/q+1;/p-1/t;4-,5+/m.1/s1
InChIKeyQPZBFPHXHQWBHR-SJGICDGZSA-M
XLogP3.33
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.71
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium?
The IUPAC name of (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium (CID 175687889) is (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium.
What is the SMILES notation for (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium?
The canonical SMILES for (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.[H]/N=C(\[O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium?
The InChIKey is QPZBFPHXHQWBHR-SJGICDGZSA-M. The full InChI is InChI=1S/C16H36N.C7H11N3O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h5-16H2,1-4H3;4-5H,1-3H2,(H2,8,11)(H,13,14,15)/q+1;/p-1/t;4-,5+/m.1/s1.
What are the key properties of (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium?
(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium has a molecular weight of 506.71 g/mol, XLogP of 3.33, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium is sourced from PubChem (CID 175687889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).