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

C38H44F3N6O6SSi+ — CID 169009456

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(SCC(=O)NCCOCCOCCOCCN=[N+]=[N-])c(F)c(F)c2C(=O)O)c2ccc(N3CCC3)cc21
InChIInChI=1S/C38H43F3N6O6SSi/c1-55(2)28-21-24(46-11-3-12-46)5-7-26(28)31(27-8-6-25(22-29(27)55)47-13-4-14-47)32-33(38(49)50)34(39)36(41)37(35(32)40)54-23-30(48)43-9-15-51-17-19-53-20-18-52-16-10-44-45-42/h5-8,21-22H,3-4,9-20,23H2,1-2H3,(H-,43,48,49,50)/p+1
InChIKeyDRAJTZDDYLHTJY-UHFFFAOYSA-O
MW797.95 g/mol
LogP5.20
Rot. Bonds18

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-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid (PubChem CID 169009456) has the molecular formula C38H44F3N6O6SSi+ and a molecular weight of 797.95 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-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid.

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-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid
PubChem CID169009456
Molecular FormulaC38H44F3N6O6SSi+
Molecular Weight797.95 g/mol
Exact Mass797.28
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-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(SCC(=O)NCCOCCOCCOCCN=[N+]=[N-])c(F)c(F)c2C(=O)O)c2ccc(N3CCC3)cc21
InChIInChI=1S/C38H43F3N6O6SSi/c1-55(2)28-21-24(46-11-3-12-46)5-7-26(28)31(27-8-6-25(22-29(27)55)47-13-4-14-47)32-33(38(49)50)34(39)36(41)37(35(32)40)54-23-30(48)43-9-15-51-17-19-53-20-18-52-16-10-44-45-42/h5-8,21-22H,3-4,9-20,23H2,1-2H3,(H-,43,48,49,50)/p+1
InChIKeyDRAJTZDDYLHTJY-UHFFFAOYSA-O
XLogP5.20
TPSA149.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.95
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid?
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-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid (CID 169009456) 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-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid.
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-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid?
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-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid is C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(SCC(=O)NCCOCCOCCOCCN=[N+]=[N-])c(F)c(F)c2C(=O)O)c2ccc(N3CCC3)cc21.
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-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid?
The InChIKey is DRAJTZDDYLHTJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H43F3N6O6SSi/c1-55(2)28-21-24(46-11-3-12-46)5-7-26(28)31(27-8-6-25(22-29(27)55)47-13-4-14-47)32-33(38(49)50)34(39)36(41)37(35(32)40)54-23-30(48)43-9-15-51-17-19-53-20-18-52-16-10-44-45-42/h5-8,21-22H,3-4,9-20,23H2,1-2H3,(H-,43,48,49,50)/p+1.
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-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid?
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid has a molecular weight of 797.95 g/mol, XLogP of 5.20, 18 rotatable bonds, 2 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-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 169009456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).