(2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate

C36H36F2N3O6SSi+ — CID 174148753

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate
SMILESC=C[Si]1(C)C2=CC(=[N+]3CCCCC3)C=CC2=C(c2c(F)cc(C(=O)ON3C(=O)CCC3=O)cc2F)c2ccc(N3CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C36H36F2N3O6SSi/c1-3-49(2)30-21-24(39-13-5-4-6-14-39)7-9-26(30)34(27-10-8-25(22-31(27)49)40-15-17-48(45,46)18-16-40)35-28(37)19-23(20-29(35)38)36(44)47-41-32(42)11-12-33(41)43/h3,7-10,19-22H,1,4-6,11-18H2,2H3/q+1
InChIKeyCFNUPOHDDWTFMH-UHFFFAOYSA-N
MW704.85 g/mol
LogP3.92
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate

(2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate (PubChem CID 174148753) has the molecular formula C36H36F2N3O6SSi+ and a molecular weight of 704.85 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate
PubChem CID174148753
Molecular FormulaC36H36F2N3O6SSi+
Molecular Weight704.85 g/mol
Exact Mass704.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate
SMILESC=C[Si]1(C)C2=CC(=[N+]3CCCCC3)C=CC2=C(c2c(F)cc(C(=O)ON3C(=O)CCC3=O)cc2F)c2ccc(N3CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C36H36F2N3O6SSi/c1-3-49(2)30-21-24(39-13-5-4-6-14-39)7-9-26(30)34(27-10-8-25(22-31(27)49)40-15-17-48(45,46)18-16-40)35-28(37)19-23(20-29(35)38)36(44)47-41-32(42)11-12-33(41)43/h3,7-10,19-22H,1,4-6,11-18H2,2H3/q+1
InChIKeyCFNUPOHDDWTFMH-UHFFFAOYSA-N
XLogP3.92
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.85
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate (CID 174148753) is (2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate is C=C[Si]1(C)C2=CC(=[N+]3CCCCC3)C=CC2=C(c2c(F)cc(C(=O)ON3C(=O)CCC3=O)cc2F)c2ccc(N3CCS(=O)(=O)CC3)cc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate?
The InChIKey is CFNUPOHDDWTFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N3O6SSi/c1-3-49(2)30-21-24(39-13-5-4-6-14-39)7-9-26(30)34(27-10-8-25(22-31(27)49)40-15-17-48(45,46)18-16-40)35-28(37)19-23(20-29(35)38)36(44)47-41-32(42)11-12-33(41)43/h3,7-10,19-22H,1,4-6,11-18H2,2H3/q+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate has a molecular weight of 704.85 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-5-ethenyl-5-methyl-3-piperidin-1-ium-1-ylidenebenzo[b][1]benzosilin-10-yl]-3,5-difluorobenzoate is sourced from PubChem (CID 174148753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).