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

C23H45Cl2N3O5S — CID 156899778

IUPAC[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C1N2C[C@@H](CC[C@H]2C(Cl)Cl)N1OS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C7H10Cl2N2O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6(9)5-2-1-4-3-10(5)7(12)11(4)16-17(13,14)15/h5-16H2,1-4H3;4-6H,1-3H2,(H,13,14,15)/q+1;/p-1/t;4-,5+/m.1/s1
InChIKeyAPNZMMOTPILMAO-SJGICDGZSA-M
MW546.60 g/mol
LogP5.45
Rot. Bonds15

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

[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (PubChem CID 156899778) has the molecular formula C23H45Cl2N3O5S and a molecular weight of 546.60 g/mol. Its IUPAC name is [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.

Molecular Properties

Compound Name[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
PubChem CID156899778
Molecular FormulaC23H45Cl2N3O5S
Molecular Weight546.60 g/mol
Exact Mass545.25
IUPAC Name[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C1N2C[C@@H](CC[C@H]2C(Cl)Cl)N1OS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C7H10Cl2N2O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6(9)5-2-1-4-3-10(5)7(12)11(4)16-17(13,14)15/h5-16H2,1-4H3;4-6H,1-3H2,(H,13,14,15)/q+1;/p-1/t;4-,5+/m.1/s1
InChIKeyAPNZMMOTPILMAO-SJGICDGZSA-M
XLogP5.45
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?
The IUPAC name of [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (CID 156899778) is [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.
What is the SMILES notation for [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?
The canonical SMILES for [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C1N2C[C@@H](CC[C@H]2C(Cl)Cl)N1OS(=O)(=O)[O-].
What is the InChIKey of [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?
The InChIKey is APNZMMOTPILMAO-SJGICDGZSA-M. The full InChI is InChI=1S/C16H36N.C7H10Cl2N2O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6(9)5-2-1-4-3-10(5)7(12)11(4)16-17(13,14)15/h5-16H2,1-4H3;4-6H,1-3H2,(H,13,14,15)/q+1;/p-1/t;4-,5+/m.1/s1.
What are the key properties of [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?
[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium has a molecular weight of 546.60 g/mol, XLogP of 5.45, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is sourced from PubChem (CID 156899778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).