4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine

C27H23F5N5O3+ — CID 171065954

About 4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine

4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine (PubChem CID 171065954) has the molecular formula C27H23F5N5O3+ and a molecular weight of 560.50 g/mol. Its IUPAC name is 4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine.

Molecular Properties

• Compound Name: 4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine
• PubChem CID: 171065954
• Molecular Formula: C27H23F5N5O3+
• Molecular Weight: 560.50 g/mol
• Exact Mass: 560.17
• IUPAC Name: 4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine
• SMILES: Fc1cc(CNCCCCOCCOc2nc3cc(C4=[N+]=N4)ccc3c3cnccc23)cc(F)c1OC(F)(F)F
• InChI: InChI=1S/C27H23F5N5O3/c28-21-11-16(12-22(29)24(21)40-27(30,31)32)14-33-6-1-2-8-38-9-10-39-26-19-5-7-34-15-20(19)18-4-3-17(25-36-37-25)13-23(18)35-26/h3-5,7,11-13,15,33H,1-2,6,8-10,14H2/q+1
• InChIKey: GSFXLOWGVFULHI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 91.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine?

The IUPAC name of 4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine (CID 171065954) is 4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine.

What is the SMILES notation for 4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine?

The canonical SMILES for 4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine is Fc1cc(CNCCCCOCCOc2nc3cc(C4=[N+]=N4)ccc3c3cnccc23)cc(F)c1OC(F)(F)F.

What is the InChIKey of 4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine?

The InChIKey is GSFXLOWGVFULHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N5O3/c28-21-11-16(12-22(29)24(21)40-27(30,31)32)14-33-6-1-2-8-38-9-10-39-26-19-5-7-34-15-20(19)18-4-3-17(25-36-37-25)13-23(18)35-26/h3-5,7,11-13,15,33H,1-2,6,8-10,14H2/q+1.

What are the key properties of 4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine?

4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine has a molecular weight of 560.50 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[8-(2-aza-1-azoniacyclopropa-1,3-dien-3-yl)benzo[c][2,6]naphthyridin-5-yl]oxyethoxy]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 171065954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).