[(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate

C13H19BF4N7O4S2- — CID 88774229

About [(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate

[(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate (PubChem CID 88774229) has the molecular formula C13H19BF4N7O4S2- and a molecular weight of 488.28 g/mol. Its IUPAC name is [(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate.

Molecular Properties

• Compound Name: [(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate
• PubChem CID: 88774229
• Molecular Formula: C13H19BF4N7O4S2-
• Molecular Weight: 488.28 g/mol
• Exact Mass: 488.10
• IUPAC Name: [(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate
• SMILES: CN(C)CCn1nnnc1SCC1=C(OC(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1.F[B-](F)(F)F
• InChI: InChI=1S/C13H19N7O4S2.BF4/c1-18(2)3-4-19-12(15-16-17-19)26-6-7-5-25-11-8(14)9(21)20(11)10(7)24-13(22)23;2-1(3,4)5/h8,11H,3-6,14H2,1-2H3,(H,22,23);/q;-1/t8-,11+;/m1./s1
• InChIKey: KHAZSHSGQFFLGK-NINOIYOQSA-N
• XLogP: 0.78
• TPSA: 139.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.28
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate?

The IUPAC name of [(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate (CID 88774229) is [(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate.

What is the SMILES notation for [(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate?

The canonical SMILES for [(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate is CN(C)CCn1nnnc1SCC1=C(OC(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1.F[B-](F)(F)F.

What is the InChIKey of [(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate?

The InChIKey is KHAZSHSGQFFLGK-NINOIYOQSA-N. The full InChI is InChI=1S/C13H19N7O4S2.BF4/c1-18(2)3-4-19-12(15-16-17-19)26-6-7-5-25-11-8(14)9(21)20(11)10(7)24-13(22)23;2-1(3,4)5/h8,11H,3-6,14H2,1-2H3,(H,22,23);/q;-1/t8-,11+;/m1./s1.

What are the key properties of [(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate?

[(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate has a molecular weight of 488.28 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate is sourced from PubChem (CID 88774229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).