(2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium

C35H58N4O4S — CID 13118393

About (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium

(2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium (PubChem CID 13118393) has the molecular formula C35H58N4O4S and a molecular weight of 630.94 g/mol. Its IUPAC name is (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
• PubChem CID: 13118393
• Molecular Formula: C35H58N4O4S
• Molecular Weight: 630.94 g/mol
• Exact Mass: 630.42
• IUPAC Name: (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
• SMILES: CC1(C)S[C@@H]2[C@H](N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C19H23N3O4S.C16H36N/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-9,11-13,16,20H,1-4H3,(H,25,26);5-16H2,1-4H3/q;+1/p-1/t11?,12-,13+,16-;/m1./s1
• InChIKey: NOJIGXRKWXXGLP-CFXUUZMDSA-M
• XLogP: 5.08
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.94
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

The IUPAC name of (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium (CID 13118393) is (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium.

What is the SMILES notation for (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

The canonical SMILES for (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium is CC1(C)S[C@@H]2[C@H](N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.

What is the InChIKey of (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

The InChIKey is NOJIGXRKWXXGLP-CFXUUZMDSA-M. The full InChI is InChI=1S/C19H23N3O4S.C16H36N/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-9,11-13,16,20H,1-4H3,(H,25,26);5-16H2,1-4H3/q;+1/p-1/t11?,12-,13+,16-;/m1./s1.

What are the key properties of (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

(2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium has a molecular weight of 630.94 g/mol, XLogP of 5.08, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium is sourced from PubChem (CID 13118393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).