sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C14H23N6NaO6S — CID 166061175

About sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 166061175) has the molecular formula C14H23N6NaO6S and a molecular weight of 426.43 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• PubChem CID: 166061175
• Molecular Formula: C14H23N6NaO6S
• Molecular Weight: 426.43 g/mol
• Exact Mass: 426.13
• IUPAC Name: sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• SMILES: [H]/N=C(\NC(=O)CN1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H24N6O6S.Na/c1-17-4-6-18(7-5-17)9-12(21)16-13(15)11-3-2-10-8-19(11)14(22)20(10)26-27(23,24)25;/h10-11H,2-9H2,1H3,(H2,15,16,21)(H,23,24,25);/q;+1/p-1/t10-,11+;/m1./s1
• InChIKey: BBZOJOMTILGWAH-DHXVBOOMSA-M
• XLogP: -5.01
• TPSA: 149.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.43
LogP ≤ 5	-5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The IUPAC name of sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 166061175) is sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

What is the SMILES notation for sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The canonical SMILES for sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\NC(=O)CN1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The InChIKey is BBZOJOMTILGWAH-DHXVBOOMSA-M. The full InChI is InChI=1S/C14H24N6O6S.Na/c1-17-4-6-18(7-5-17)9-12(21)16-13(15)11-3-2-10-8-19(11)14(22)20(10)26-27(23,24)25;/h10-11H,2-9H2,1H3,(H2,15,16,21)(H,23,24,25);/q;+1/p-1/t10-,11+;/m1./s1.

What are the key properties of sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 426.43 g/mol, XLogP of -5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2S,5R)-2-[N-[2-(4-methylpiperazin-1-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 166061175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).