2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate

C42H52F3N3O6SSi — CID 169009451

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate
SMILESCC(C)(C)CCOCCOCCOCCNC(=O)CSc1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1F
InChIInChI=1S/C42H52F3N3O6SSi/c1-42(2,3)12-18-52-20-22-54-23-21-53-19-13-46-33(49)26-55-40-38(44)35(36(41(50)51)37(43)39(40)45)34-29-10-8-27(47-14-6-15-47)24-31(29)56(4,5)32-25-28(9-11-30(32)34)48-16-7-17-48/h8-11,24-25H,6-7,12-23,26H2,1-5H3,(H-,46,49,50,51)
InChIKeyLCITYTZONSXNGH-UHFFFAOYSA-N
MW812.04 g/mol
LogP5.00
Rot. Bonds17

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate (PubChem CID 169009451) has the molecular formula C42H52F3N3O6SSi and a molecular weight of 812.04 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate
PubChem CID169009451
Molecular FormulaC42H52F3N3O6SSi
Molecular Weight812.04 g/mol
Exact Mass811.33
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate
SMILESCC(C)(C)CCOCCOCCOCCNC(=O)CSc1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1F
InChIInChI=1S/C42H52F3N3O6SSi/c1-42(2,3)12-18-52-20-22-54-23-21-53-19-13-46-33(49)26-55-40-38(44)35(36(41(50)51)37(43)39(40)45)34-29-10-8-27(47-14-6-15-47)24-31(29)56(4,5)32-25-28(9-11-30(32)34)48-16-7-17-48/h8-11,24-25H,6-7,12-23,26H2,1-5H3,(H-,46,49,50,51)
InChIKeyLCITYTZONSXNGH-UHFFFAOYSA-N
XLogP5.00
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500812.04
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate (CID 169009451) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate is CC(C)(C)CCOCCOCCOCCNC(=O)CSc1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1F.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate?
The InChIKey is LCITYTZONSXNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F3N3O6SSi/c1-42(2,3)12-18-52-20-22-54-23-21-53-19-13-46-33(49)26-55-40-38(44)35(36(41(50)51)37(43)39(40)45)34-29-10-8-27(47-14-6-15-47)24-31(29)56(4,5)32-25-28(9-11-30(32)34)48-16-7-17-48/h8-11,24-25H,6-7,12-23,26H2,1-5H3,(H-,46,49,50,51).
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate?
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate has a molecular weight of 812.04 g/mol, XLogP of 5.00, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate is sourced from PubChem (CID 169009451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).