trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H23N4O5SSi+ — CID 123512557

IUPACtrimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[n+]1ccn(CC2(C)C(C(=O)O[Si](C)(C)C)N3C(=O)CC3S2(=O)=O)n1
InChIInChI=1S/C14H23N4O5SSi/c1-14(9-17-7-6-16(2)15-17)12(13(20)23-25(3,4)5)18-10(19)8-11(18)24(14,21)22/h6-7,11-12H,8-9H2,1-5H3/q+1
InChIKeyFUSSRIMMAUYQJK-UHFFFAOYSA-N
MW387.51 g/mol
LogP-0.80
Rot. Bonds4

About trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 123512557) has the molecular formula C14H23N4O5SSi+ and a molecular weight of 387.51 g/mol. Its IUPAC name is trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID123512557
Molecular FormulaC14H23N4O5SSi+
Molecular Weight387.51 g/mol
Exact Mass387.12
IUPAC Nametrimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[n+]1ccn(CC2(C)C(C(=O)O[Si](C)(C)C)N3C(=O)CC3S2(=O)=O)n1
InChIInChI=1S/C14H23N4O5SSi/c1-14(9-17-7-6-16(2)15-17)12(13(20)23-25(3,4)5)18-10(19)8-11(18)24(14,21)22/h6-7,11-12H,8-9H2,1-5H3/q+1
InChIKeyFUSSRIMMAUYQJK-UHFFFAOYSA-N
XLogP-0.80
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 123512557) is trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[n+]1ccn(CC2(C)C(C(=O)O[Si](C)(C)C)N3C(=O)CC3S2(=O)=O)n1.
What is the InChIKey of trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is FUSSRIMMAUYQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N4O5SSi/c1-14(9-17-7-6-16(2)15-17)12(13(20)23-25(3,4)5)18-10(19)8-11(18)24(14,21)22/h6-7,11-12H,8-9H2,1-5H3/q+1.
What are the key properties of trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 387.51 g/mol, XLogP of -0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 123512557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).