6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate

C39H52Cl2F3N5O7S — CID 57401777

IUPAC6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C37H52Cl2N5O5S.C2HF3O2/c1-27-25-28(2)40-35-29(27)11-10-12-32(35)49-26-30-31(38)13-14-33(34(30)39)50(46,47)41-37(15-23-48-24-16-37)36(45)43-20-18-42(19-21-43)17-8-6-7-9-22-44(3,4)5;3-2(4,5)1(6)7/h10-14,25,41H,6-9,15-24,26H2,1-5H3;(H,6,7)/q+1;/p-1
InChIKeyRTXNYEOMUYQTLP-UHFFFAOYSA-M
MW862.84 g/mol
LogP5.27
Rot. Bonds14

About 6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate

6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 57401777) has the molecular formula C39H52Cl2F3N5O7S and a molecular weight of 862.84 g/mol. Its IUPAC name is 6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID57401777
Molecular FormulaC39H52Cl2F3N5O7S
Molecular Weight862.84 g/mol
Exact Mass861.29
IUPAC Name6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C37H52Cl2N5O5S.C2HF3O2/c1-27-25-28(2)40-35-29(27)11-10-12-32(35)49-26-30-31(38)13-14-33(34(30)39)50(46,47)41-37(15-23-48-24-16-37)36(45)43-20-18-42(19-21-43)17-8-6-7-9-22-44(3,4)5;3-2(4,5)1(6)7/h10-14,25,41H,6-9,15-24,26H2,1-5H3;(H,6,7)/q+1;/p-1
InChIKeyRTXNYEOMUYQTLP-UHFFFAOYSA-M
XLogP5.27
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.84
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate (CID 57401777) is 6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is RTXNYEOMUYQTLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H52Cl2N5O5S.C2HF3O2/c1-27-25-28(2)40-35-29(27)11-10-12-32(35)49-26-30-31(38)13-14-33(34(30)39)50(46,47)41-37(15-23-48-24-16-37)36(45)43-20-18-42(19-21-43)17-8-6-7-9-22-44(3,4)5;3-2(4,5)1(6)7/h10-14,25,41H,6-9,15-24,26H2,1-5H3;(H,6,7)/q+1;/p-1.
What are the key properties of 6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate?
6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 862.84 g/mol, XLogP of 5.27, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]hexyl-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 57401777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).