2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate

C31H23F3N4O6S — CID 162450198

About 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate (PubChem CID 162450198) has the molecular formula C31H23F3N4O6S and a molecular weight of 636.61 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate.

Molecular Properties

• Compound Name: 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate
• PubChem CID: 162450198
• Molecular Formula: C31H23F3N4O6S
• Molecular Weight: 636.61 g/mol
• Exact Mass: 636.13
• IUPAC Name: 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate
• SMILES: COCOC(C#N)(C#N)c1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3S(=O)(=O)c3cc(N4CCC4)ccc32)c1F
• InChI: InChI=1S/C31H23F3N4O6S/c1-43-16-44-31(14-35,15-36)26-27(32)24(25(30(39)40)28(33)29(26)34)23-19-6-4-17(37-8-2-9-37)12-21(19)45(41,42)22-13-18(5-7-20(22)23)38-10-3-11-38/h4-7,12-13H,2-3,8-11,16H2,1H3
• InChIKey: RRVJVIXPWNYCND-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 146.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.61
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate?

The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate (CID 162450198) is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate.

What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate?

The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate is COCOC(C#N)(C#N)c1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3S(=O)(=O)c3cc(N4CCC4)ccc32)c1F.

What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate?

The InChIKey is RRVJVIXPWNYCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O6S/c1-43-16-44-31(14-35,15-36)26-27(32)24(25(30(39)40)28(33)29(26)34)23-19-6-4-17(37-8-2-9-37)12-21(19)45(41,42)22-13-18(5-7-20(22)23)38-10-3-11-38/h4-7,12-13H,2-3,8-11,16H2,1H3.

What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate?

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate has a molecular weight of 636.61 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dioxothioxanthen-9-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoate is sourced from PubChem (CID 162450198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).