2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate

C35H44Cl2F3N5O7S — CID 57391276

About 2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate

2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 57391276) has the molecular formula C35H44Cl2F3N5O7S and a molecular weight of 806.73 g/mol. Its IUPAC name is 2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 57391276
• Molecular Formula: C35H44Cl2F3N5O7S
• Molecular Weight: 806.73 g/mol
• Exact Mass: 805.23
• IUPAC Name: 2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate
• SMILES: Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(CC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C33H44Cl2N5O5S.C2HF3O2/c1-23-21-24(2)36-31-25(23)7-6-8-28(31)45-22-26-27(34)9-10-29(30(26)35)46(42,43)37-33(11-19-44-20-12-33)32(41)39-15-13-38(14-16-39)17-18-40(3,4)5;3-2(4,5)1(6)7/h6-10,21,37H,11-20,22H2,1-5H3;(H,6,7)/q+1;/p-1
• InChIKey: YRNAVKVNVFIEOR-UHFFFAOYSA-M
• XLogP: 3.71
• TPSA: 141.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.73
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of 2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate (CID 57391276) is 2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(CC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is YRNAVKVNVFIEOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H44Cl2N5O5S.C2HF3O2/c1-23-21-24(2)36-31-25(23)7-6-8-28(31)45-22-26-27(34)9-10-29(30(26)35)46(42,43)37-33(11-19-44-20-12-33)32(41)39-15-13-38(14-16-39)17-18-40(3,4)5;3-2(4,5)1(6)7/h6-10,21,37H,11-20,22H2,1-5H3;(H,6,7)/q+1;/p-1.

What are the key properties of 2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate?

2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 806.73 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]ethyl-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 57391276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).