3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid

C28H34F3N8O12S2+ — CID 155286351

About 3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid

3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155286351) has the molecular formula C28H34F3N8O12S2+ and a molecular weight of 795.75 g/mol. Its IUPAC name is 3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 155286351
• Molecular Formula: C28H34F3N8O12S2+
• Molecular Weight: 795.75 g/mol
• Exact Mass: 795.17
• IUPAC Name: 3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cn1c[n+](CCCN)cc1-c1ccc(OCC(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32N8O10S2.C2HF3O2/c1-26(2)21(23(36)34(26)44-46(39,40)41)30-22(35)20(17-13-45-25(28)29-17)31-43-19(24(37)38)12-42-16-7-5-15(6-8-16)18-11-33(10-4-9-27)14-32(18)3;3-2(4,5)1(6)7/h5-8,11,13-14,19,21H,4,9-10,12,27H2,1-3H3,(H4-,28,29,30,35,37,38,39,40,41);(H,6,7)/p+1/b31-20-;/t19?,21-;/m1./s1
• InChIKey: XZHCEDAZLPHESE-ONRLSHSISA-O
• XLogP: 0.09
• TPSA: 292.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.75
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid (CID 155286351) is 3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid is Cn1c[n+](CCCN)cc1-c1ccc(OCC(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XZHCEDAZLPHESE-ONRLSHSISA-O. The full InChI is InChI=1S/C26H32N8O10S2.C2HF3O2/c1-26(2)21(23(36)34(26)44-46(39,40)41)30-22(35)20(17-13-45-25(28)29-17)31-43-19(24(37)38)12-42-16-7-5-15(6-8-16)18-11-33(10-4-9-27)14-32(18)3;3-2(4,5)1(6)7/h5-8,11,13-14,19,21H,4,9-10,12,27H2,1-3H3,(H4-,28,29,30,35,37,38,39,40,41);(H,6,7)/p+1/b31-20-;/t19?,21-;/m1./s1.

What are the key properties of 3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid?

3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 795.75 g/mol, XLogP of 0.09, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(3-aminopropyl)-3-methylimidazol-1-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155286351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).