[(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C46H44N5O11S2+ — CID 172971263

About [(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 172971263) has the molecular formula C46H44N5O11S2+ and a molecular weight of 907.02 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 172971263
• Molecular Formula: C46H44N5O11S2+
• Molecular Weight: 907.02 g/mol
• Exact Mass: 906.25
• IUPAC Name: [(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: CNC(=O)C(O/N=C(\C(=O)C[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(C)n1)c1cc(OC(c2ccccc2)c2ccccc2)c(OC(c2ccccc2)c2ccccc2)c[n+]1O
• InChI: InChI=1S/C46H43N5O11S2/c1-29-48-35(28-63-29)40(37(52)25-34-45(54)51(46(34,2)3)62-64(56,57)58)49-61-43(44(53)47-4)36-26-38(59-41(30-17-9-5-10-18-30)31-19-11-6-12-20-31)39(27-50(36)55)60-42(32-21-13-7-14-22-32)33-23-15-8-16-24-33/h5-24,26-28,34,41-43H,25H2,1-4H3,(H2-,47,53,55,56,57,58)/p+1/b49-40-/t34-,43?/m1/s1
• InChIKey: JFUMRJCKZODIIB-UTLJYHMHSA-O
• XLogP: 6.45
• TPSA: 207.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.02
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 172971263) is [(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is CNC(=O)C(O/N=C(\C(=O)C[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(C)n1)c1cc(OC(c2ccccc2)c2ccccc2)c(OC(c2ccccc2)c2ccccc2)c[n+]1O.

What is the InChIKey of [(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is JFUMRJCKZODIIB-UTLJYHMHSA-O. The full InChI is InChI=1S/C46H43N5O11S2/c1-29-48-35(28-63-29)40(37(52)25-34-45(54)51(46(34,2)3)62-64(56,57)58)49-61-43(44(53)47-4)36-26-38(59-41(30-17-9-5-10-18-30)31-19-11-6-12-20-31)39(27-50(36)55)60-42(32-21-13-7-14-22-32)33-23-15-8-16-24-33/h5-24,26-28,34,41-43H,25H2,1-4H3,(H2-,47,53,55,56,57,58)/p+1/b49-40-/t34-,43?/m1/s1.

What are the key properties of [(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 907.02 g/mol, XLogP of 6.45, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-[1-(4,5-dibenzhydryloxy-1-hydroxypyridin-1-ium-2-yl)-2-(methylamino)-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 172971263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).