2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane

C24H36F3N4OSSi+ — CID 123769161

IUPAC2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
SMILESCCC1CC(SCC(F)(F)F)CC1c1n2c(cnc3c2ccn3COCC[Si](C)(C)C)c[n+]1C
InChIInChI=1S/C24H36F3N4OSSi/c1-6-17-11-19(33-15-24(25,26)27)12-20(17)23-29(2)14-18-13-28-22-21(31(18)23)7-8-30(22)16-32-9-10-34(3,4)5/h7-8,13-14,17,19-20H,6,9-12,15-16H2,1-5H3/q+1
InChIKeyRNXLULDJKBXQON-UHFFFAOYSA-N
MW513.73 g/mol
LogP5.99
Rot. Bonds9

About 2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane

2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123769161) has the molecular formula C24H36F3N4OSSi+ and a molecular weight of 513.73 g/mol. Its IUPAC name is 2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
PubChem CID123769161
Molecular FormulaC24H36F3N4OSSi+
Molecular Weight513.73 g/mol
Exact Mass513.23
IUPAC Name2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
SMILESCCC1CC(SCC(F)(F)F)CC1c1n2c(cnc3c2ccn3COCC[Si](C)(C)C)c[n+]1C
InChIInChI=1S/C24H36F3N4OSSi/c1-6-17-11-19(33-15-24(25,26)27)12-20(17)23-29(2)14-18-13-28-22-21(31(18)23)7-8-30(22)16-32-9-10-34(3,4)5/h7-8,13-14,17,19-20H,6,9-12,15-16H2,1-5H3/q+1
InChIKeyRNXLULDJKBXQON-UHFFFAOYSA-N
XLogP5.99
TPSA35.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane (CID 123769161) is 2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane is CCC1CC(SCC(F)(F)F)CC1c1n2c(cnc3c2ccn3COCC[Si](C)(C)C)c[n+]1C.
What is the InChIKey of 2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is RNXLULDJKBXQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3N4OSSi/c1-6-17-11-19(33-15-24(25,26)27)12-20(17)23-29(2)14-18-13-28-22-21(31(18)23)7-8-30(22)16-32-9-10-34(3,4)5/h7-8,13-14,17,19-20H,6,9-12,15-16H2,1-5H3/q+1.
What are the key properties of 2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 513.73 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-[2-ethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclopentyl]-11-methyl-1,5,7-triaza-11-azoniatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123769161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).