[(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

C38H67N13O10S4 — CID 159594001

About [(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

[(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (PubChem CID 159594001) has the molecular formula C38H67N13O10S4 and a molecular weight of 994.30 g/mol. Its IUPAC name is [(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.

Molecular Properties

• Compound Name: [(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
• PubChem CID: 159594001
• Molecular Formula: C38H67N13O10S4
• Molecular Weight: 994.30 g/mol
• Exact Mass: 993.40
• IUPAC Name: [(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
• SMILES: C=C(C)NCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])s1.CCCC[N+](CCCC)(CCCC)CCCC.NC(N)=NCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)s1
• InChI: InChI=1S/C16H36N.C12H17N5O5S2.C10H15N7O5S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(2)13-5-10-14-15-11(23-10)9-4-3-8-6-16(9)12(18)17(8)22-24(19,20)21;11-9(12)13-3-7-14-15-8(23-7)6-2-1-5-4-16(6)10(18)17(5)22-24(19,20)21/h5-16H2,1-4H3;8-9,13H,1,3-6H2,2H3,(H,19,20,21);5-6H,1-4H2,(H4,11,12,13)(H,19,20,21)/q+1;;/p-1/t;8-,9+;5-,6+/m.11/s1
• InChIKey: YCDYILRVECKQOO-CHHMTFBHSA-M
• XLogP: 4.48
• TPSA: 305.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.30
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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 [(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?

The IUPAC name of [(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (CID 159594001) is [(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.

What is the SMILES notation for [(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?

The canonical SMILES for [(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is C=C(C)NCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])s1.CCCC[N+](CCCC)(CCCC)CCCC.NC(N)=NCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)s1.

What is the InChIKey of [(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?

The InChIKey is YCDYILRVECKQOO-CHHMTFBHSA-M. The full InChI is InChI=1S/C16H36N.C12H17N5O5S2.C10H15N7O5S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(2)13-5-10-14-15-11(23-10)9-4-3-8-6-16(9)12(18)17(8)22-24(19,20)21;11-9(12)13-3-7-14-15-8(23-7)6-2-1-5-4-16(6)10(18)17(5)22-24(19,20)21/h5-16H2,1-4H3;8-9,13H,1,3-6H2,2H3,(H,19,20,21);5-6H,1-4H2,(H4,11,12,13)(H,19,20,21)/q+1;;/p-1/t;8-,9+;5-,6+/m.11/s1.

What are the key properties of [(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?

[(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium has a molecular weight of 994.30 g/mol, XLogP of 4.48, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is sourced from PubChem (CID 159594001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).