tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate

C32H63N5O9S — CID 118073923

About tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate

tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate (PubChem CID 118073923) has the molecular formula C32H63N5O9S and a molecular weight of 693.95 g/mol. Its IUPAC name is tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate.

Molecular Properties

• Compound Name: tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate
• PubChem CID: 118073923
• Molecular Formula: C32H63N5O9S
• Molecular Weight: 693.95 g/mol
• Exact Mass: 693.43
• IUPAC Name: tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate
• SMILES: CC(C)(C)C(C)(CCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H28N4O9S.C16H36N/c1-15(2,3)16(4,17-13(22)23)7-8-28-18-12(21)11-6-5-10-9-19(11)14(24)20(10)29-30(25,26)27;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h10-11,17H,5-9H2,1-4H3,(H,18,21)(H,22,23)(H,25,26,27);5-16H2,1-4H3/q;+1/p-1/t10-,11+,16?;/m1./s1
• InChIKey: YSOWJQMAGUMRLG-UWMPHGOYSA-M
• XLogP: 4.17
• TPSA: 177.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.95
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate?

The IUPAC name of tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate (CID 118073923) is tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate.

What is the SMILES notation for tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate?

The canonical SMILES for tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate is CC(C)(C)C(C)(CCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.

What is the InChIKey of tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate?

The InChIKey is YSOWJQMAGUMRLG-UWMPHGOYSA-M. The full InChI is InChI=1S/C16H28N4O9S.C16H36N/c1-15(2,3)16(4,17-13(22)23)7-8-28-18-12(21)11-6-5-10-9-19(11)14(24)20(10)29-30(25,26)27;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h10-11,17H,5-9H2,1-4H3,(H,18,21)(H,22,23)(H,25,26,27);5-16H2,1-4H3/q;+1/p-1/t10-,11+,16?;/m1./s1.

What are the key properties of tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate?

tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate has a molecular weight of 693.95 g/mol, XLogP of 4.17, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate is sourced from PubChem (CID 118073923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).