N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate

C96H120F18N8O10 — CID 139199527

IUPACN-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(NCc1c(CNC(=O)c2ccccc2C(F)(F)F)c(CNC(=O)c2ccccc2C(F)(F)F)c(CNC(=O)c2ccccc2C(F)(F)F)c(CNC(=O)c2ccccc2C(F)(F)F)c1CNC(=O)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C60H42F18N6O6.2C16H36N.2C2H4O2/c61-55(62,63)43-19-7-1-13-31(43)49(85)79-25-37-38(26-80-50(86)32-14-2-8-20-44(32)56(64,65)66)40(28-82-52(88)34-16-4-10-22-46(34)58(70,71)72)42(30-84-54(90)36-18-6-12-24-48(36)60(76,77)78)41(29-83-53(89)35-17-5-11-23-47(35)59(73,74)75)39(37)27-81-51(87)33-15-3-9-21-45(33)57(67,68)69;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-2(3)4/h1-24H,25-30H2,(H,79,85)(H,80,86)(H,81,87)(H,82,88)(H,83,89)(H,84,90);2*5-16H2,1-4H3;2*1H3,(H,3,4)/q;2*+1;;/p-2
InChIKeyGLUJFQWBSLTBGI-UHFFFAOYSA-L
MW1888.03 g/mol
LogP20.90
Rot. Bonds42

About N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate

N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate (PubChem CID 139199527) has the molecular formula C96H120F18N8O10 and a molecular weight of 1888.03 g/mol. Its IUPAC name is N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate.

Molecular Properties

Compound NameN-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate
PubChem CID139199527
Molecular FormulaC96H120F18N8O10
Molecular Weight1888.03 g/mol
Exact Mass1886.88
IUPAC NameN-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(NCc1c(CNC(=O)c2ccccc2C(F)(F)F)c(CNC(=O)c2ccccc2C(F)(F)F)c(CNC(=O)c2ccccc2C(F)(F)F)c(CNC(=O)c2ccccc2C(F)(F)F)c1CNC(=O)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C60H42F18N6O6.2C16H36N.2C2H4O2/c61-55(62,63)43-19-7-1-13-31(43)49(85)79-25-37-38(26-80-50(86)32-14-2-8-20-44(32)56(64,65)66)40(28-82-52(88)34-16-4-10-22-46(34)58(70,71)72)42(30-84-54(90)36-18-6-12-24-48(36)60(76,77)78)41(29-83-53(89)35-17-5-11-23-47(35)59(73,74)75)39(37)27-81-51(87)33-15-3-9-21-45(33)57(67,68)69;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-2(3)4/h1-24H,25-30H2,(H,79,85)(H,80,86)(H,81,87)(H,82,88)(H,83,89)(H,84,90);2*5-16H2,1-4H3;2*1H3,(H,3,4)/q;2*+1;;/p-2
InChIKeyGLUJFQWBSLTBGI-UHFFFAOYSA-L
XLogP20.90
TPSA254.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001888.03
LogP ≤ 520.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate?
The IUPAC name of N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate (CID 139199527) is N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate.
What is the SMILES notation for N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate?
The canonical SMILES for N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate is CC(=O)[O-].CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(NCc1c(CNC(=O)c2ccccc2C(F)(F)F)c(CNC(=O)c2ccccc2C(F)(F)F)c(CNC(=O)c2ccccc2C(F)(F)F)c(CNC(=O)c2ccccc2C(F)(F)F)c1CNC(=O)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate?
The InChIKey is GLUJFQWBSLTBGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C60H42F18N6O6.2C16H36N.2C2H4O2/c61-55(62,63)43-19-7-1-13-31(43)49(85)79-25-37-38(26-80-50(86)32-14-2-8-20-44(32)56(64,65)66)40(28-82-52(88)34-16-4-10-22-46(34)58(70,71)72)42(30-84-54(90)36-18-6-12-24-48(36)60(76,77)78)41(29-83-53(89)35-17-5-11-23-47(35)59(73,74)75)39(37)27-81-51(87)33-15-3-9-21-45(33)57(67,68)69;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-2(3)4/h1-24H,25-30H2,(H,79,85)(H,80,86)(H,81,87)(H,82,88)(H,83,89)(H,84,90);2*5-16H2,1-4H3;2*1H3,(H,3,4)/q;2*+1;;/p-2.
What are the key properties of N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate?
N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate has a molecular weight of 1888.03 g/mol, XLogP of 20.90, 42 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,3,4,5,6-pentakis[[[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]-2-(trifluoromethyl)benzamide;bis(tetrabutylazanium);diacetate is sourced from PubChem (CID 139199527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).