[(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium

C25H35N8O8S2+ — CID 145335360

About [(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium

[(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium (PubChem CID 145335360) has the molecular formula C25H35N8O8S2+ and a molecular weight of 639.74 g/mol. Its IUPAC name is [(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium.

Molecular Properties

• Compound Name: [(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium
• PubChem CID: 145335360
• Molecular Formula: C25H35N8O8S2+
• Molecular Weight: 639.74 g/mol
• Exact Mass: 639.20
• IUPAC Name: [(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium
• SMILES: C/[NH+]=C/C(=C\NCCCN)c1ccc(OCCO/N=C(\C(=O)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)cc1
• InChI: InChI=1S/C25H34N8O8S2/c1-25(2)21(23(35)33(25)41-43(36,37)38)31-22(34)20(19-15-42-24(27)30-19)32-40-12-11-39-18-7-5-16(6-8-18)17(13-28-3)14-29-10-4-9-26/h5-8,13-15,21,29H,4,9-12,26H2,1-3H3,(H2,27,30)(H,31,34)(H,36,37,38)/p+1/b17-14+,28-13+,32-20-
• InChIKey: AIBGBHZUJZHYMN-YAALMGEYSA-O
• XLogP: -1.57
• TPSA: 234.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.74
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium?

The IUPAC name of [(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium (CID 145335360) is [(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium.

What is the SMILES notation for [(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium?

The canonical SMILES for [(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium is C/[NH+]=C/C(=C\NCCCN)c1ccc(OCCO/N=C(\C(=O)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)cc1.

What is the InChIKey of [(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium?

The InChIKey is AIBGBHZUJZHYMN-YAALMGEYSA-O. The full InChI is InChI=1S/C25H34N8O8S2/c1-25(2)21(23(35)33(25)41-43(36,37)38)31-22(34)20(19-15-42-24(27)30-19)32-40-12-11-39-18-7-5-16(6-8-18)17(13-28-3)14-29-10-4-9-26/h5-8,13-15,21,29H,4,9-12,26H2,1-3H3,(H2,27,30)(H,31,34)(H,36,37,38)/p+1/b17-14+,28-13+,32-20-.

What are the key properties of [(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium?

[(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium has a molecular weight of 639.74 g/mol, XLogP of -1.57, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-(3-aminopropylamino)-2-[4-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxyethoxy]phenyl]prop-2-enylidene]-methylazanium is sourced from PubChem (CID 145335360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).