N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide

C36H38Br2F6N4O2 — CID 44586421

IUPACN-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C36H36F6N4O2.2BrH/c37-35(38,39)29-9-13-31(14-10-29)43-33(47)27-17-23-45(24-18-27)21-7-5-3-1-2-4-6-8-22-46-25-19-28(20-26-46)34(48)44-32-15-11-30(12-16-32)36(40,41)42;;/h9-20,23-26H,1-8,21-22H2;2*1H
InChIKeyKLQCQXDCWIFXDI-UHFFFAOYSA-N
MW832.52 g/mol
LogP2.63
Rot. Bonds15

About N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide

N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide (PubChem CID 44586421) has the molecular formula C36H38Br2F6N4O2 and a molecular weight of 832.52 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
PubChem CID44586421
Molecular FormulaC36H38Br2F6N4O2
Molecular Weight832.52 g/mol
Exact Mass830.13
IUPAC NameN-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C36H36F6N4O2.2BrH/c37-35(38,39)29-9-13-31(14-10-29)43-33(47)27-17-23-45(24-18-27)21-7-5-3-1-2-4-6-8-22-46-25-19-28(20-26-46)34(48)44-32-15-11-30(12-16-32)36(40,41)42;;/h9-20,23-26H,1-8,21-22H2;2*1H
InChIKeyKLQCQXDCWIFXDI-UHFFFAOYSA-N
XLogP2.63
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500832.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide 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 N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide (CID 44586421) is N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide is O=C(Nc1ccc(C(F)(F)F)cc1)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
The InChIKey is KLQCQXDCWIFXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6N4O2.2BrH/c37-35(38,39)29-9-13-31(14-10-29)43-33(47)27-17-23-45(24-18-27)21-7-5-3-1-2-4-6-8-22-46-25-19-28(20-26-46)34(48)44-32-15-11-30(12-16-32)36(40,41)42;;/h9-20,23-26H,1-8,21-22H2;2*1H.
What are the key properties of N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide has a molecular weight of 832.52 g/mol, XLogP of 2.63, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]-1-[10-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide is sourced from PubChem (CID 44586421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).