2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid

C31H39N6O10S2+ — CID 172980952

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid (PubChem CID 172980952) has the molecular formula C31H39N6O10S2+ and a molecular weight of 719.82 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid
• PubChem CID: 172980952
• Molecular Formula: C31H39N6O10S2+
• Molecular Weight: 719.82 g/mol
• Exact Mass: 719.22
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid
• SMILES: CC1(C)C(CC(=O)/C(=N\OC(COc2ccc3nc(CC4CC[N+](C)(C)CC4)ccc3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C31H38N6O10S2/c1-31(2)22(28(39)36(31)47-49(42,43)44)15-25(38)27(24-17-48-30(32)34-24)35-46-26(29(40)41)16-45-21-7-8-23-19(14-21)5-6-20(33-23)13-18-9-11-37(3,4)12-10-18/h5-8,14,17-18,22,26H,9-13,15-16H2,1-4H3,(H3-,32,34,40,41,42,43,44)/p+1/b35-27-
• InChIKey: FVLKMAZYXLDZIW-LSWMGQQCSA-O
• XLogP: 2.49
• TPSA: 220.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.82
LogP ≤ 5	2.49
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': '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 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid (CID 172980952) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid is CC1(C)C(CC(=O)/C(=N\OC(COc2ccc3nc(CC4CC[N+](C)(C)CC4)ccc3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid?

The InChIKey is FVLKMAZYXLDZIW-LSWMGQQCSA-O. The full InChI is InChI=1S/C31H38N6O10S2/c1-31(2)22(28(39)36(31)47-49(42,43)44)15-25(38)27(24-17-48-30(32)34-24)35-46-26(29(40)41)16-45-21-7-8-23-19(14-21)5-6-20(33-23)13-18-9-11-37(3,4)12-10-18/h5-8,14,17-18,22,26H,9-13,15-16H2,1-4H3,(H3-,32,34,40,41,42,43,44)/p+1/b35-27-.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid has a molecular weight of 719.82 g/mol, XLogP of 2.49, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]quinolin-6-yl]oxypropanoic acid is sourced from PubChem (CID 172980952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).