N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid

C36H44F6N4O12S2 — CID 22485574

About N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid

N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid (PubChem CID 22485574) has the molecular formula C36H44F6N4O12S2 and a molecular weight of 902.89 g/mol. Its IUPAC name is N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid.

Molecular Properties

• Compound Name: N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid
• PubChem CID: 22485574
• Molecular Formula: C36H44F6N4O12S2
• Molecular Weight: 902.89 g/mol
• Exact Mass: 902.23
• IUPAC Name: N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid
• SMILES: COc1cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OCC(F)(F)F)c(OC)c4)nc3)cn2)cc(OC)c1OCC(F)(F)F.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/C34H36F6N4O6.2CH4O3S/c1-43(23-7-9-25(41-17-23)21-13-27(45-3)31(28(14-21)46-4)49-19-33(35,36)37)11-12-44(2)24-8-10-26(42-18-24)22-15-29(47-5)32(30(16-22)48-6)50-20-34(38,39)40;2*1-5(2,3)4/h7-10,13-18H,11-12,19-20H2,1-6H3;2*1H3,(H,2,3,4)
• InChIKey: FWLURVZNUIJFGG-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 196.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.89
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid?

The IUPAC name of N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid (CID 22485574) is N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid.

What is the SMILES notation for N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid?

The canonical SMILES for N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid is COc1cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OCC(F)(F)F)c(OC)c4)nc3)cn2)cc(OC)c1OCC(F)(F)F.CS(=O)(=O)O.CS(=O)(=O)O.

What is the InChIKey of N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid?

The InChIKey is FWLURVZNUIJFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6N4O6.2CH4O3S/c1-43(23-7-9-25(41-17-23)21-13-27(45-3)31(28(14-21)46-4)49-19-33(35,36)37)11-12-44(2)24-8-10-26(42-18-24)22-15-29(47-5)32(30(16-22)48-6)50-20-34(38,39)40;2*1-5(2,3)4/h7-10,13-18H,11-12,19-20H2,1-6H3;2*1H3,(H,2,3,4).

What are the key properties of N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid?

N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid has a molecular weight of 902.89 g/mol, XLogP of 6.31, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine;methanesulfonic acid is sourced from PubChem (CID 22485574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).