(6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H22N5O5S+ — CID 67780773

About (6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67780773) has the molecular formula C19H22N5O5S+ and a molecular weight of 432.48 g/mol. Its IUPAC name is (6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67780773
• Molecular Formula: C19H22N5O5S+
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.13
• IUPAC Name: (6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ncccc43)CS[C@H]12
• InChI: InChI=1S/C19H21N5O5S/c1-19(2,3)29-18(28)21-13-15(25)24-14(17(26)27)11(10-30-16(13)24)9-22-7-8-23-12(22)5-4-6-20-23/h4-8,13,16H,9-10H2,1-3H3,(H-,21,26,27,28)/p+1/t13-,16-/m1/s1
• InChIKey: MDTOWHUKFACXSW-CZUORRHYSA-O
• XLogP: 0.77
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67780773) is (6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ncccc43)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MDTOWHUKFACXSW-CZUORRHYSA-O. The full InChI is InChI=1S/C19H21N5O5S/c1-19(2,3)29-18(28)21-13-15(25)24-14(17(26)27)11(10-30-16(13)24)9-22-7-8-23-12(22)5-4-6-20-23/h4-8,13,16H,9-10H2,1-3H3,(H-,21,26,27,28)/p+1/t13-,16-/m1/s1.

What are the key properties of (6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67780773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).