N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine

C42H40F3N8O3+ — CID 123526384

About N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine

N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine (PubChem CID 123526384) has the molecular formula C42H40F3N8O3+ and a molecular weight of 761.83 g/mol. Its IUPAC name is N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine.

Molecular Properties

• Compound Name: N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine
• PubChem CID: 123526384
• Molecular Formula: C42H40F3N8O3+
• Molecular Weight: 761.83 g/mol
• Exact Mass: 761.32
• IUPAC Name: N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine
• SMILES: CC1C=Cc2c(c3ccc(Nc4cccc(OCCOCCF)n4)nc3n2-[n+]2ccc3c(c2)c2ccc(Nc4ccc(F)c(OCCF)c4)nc2n3C)C=CC1
• InChI: InChI=1S/C42H40F3N8O3/c1-27-5-3-6-29-30-11-16-39(47-37-7-4-8-40(48-37)56-24-23-54-21-18-43)50-42(30)53(35(29)14-9-27)52-20-17-34-32(26-52)31-12-15-38(49-41(31)51(34)2)46-28-10-13-33(45)36(25-28)55-22-19-44/h3-4,6-17,20,25-27H,5,18-19,21-24H2,1-2H3,(H,46,49)(H,47,48,50)/q+1
• InChIKey: PFIZZYOYTRWYAC-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 104.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.83
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine?

The IUPAC name of N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine (CID 123526384) is N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine.

What is the SMILES notation for N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine?

The canonical SMILES for N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine is CC1C=Cc2c(c3ccc(Nc4cccc(OCCOCCF)n4)nc3n2-[n+]2ccc3c(c2)c2ccc(Nc4ccc(F)c(OCCF)c4)nc2n3C)C=CC1.

What is the InChIKey of N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine?

The InChIKey is PFIZZYOYTRWYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F3N8O3/c1-27-5-3-6-29-30-11-16-39(47-37-7-4-8-40(48-37)56-24-23-54-21-18-43)50-42(30)53(35(29)14-9-27)52-20-17-34-32(26-52)31-12-15-38(49-41(31)51(34)2)46-28-10-13-33(45)36(25-28)55-22-19-44/h3-4,6-17,20,25-27H,5,18-19,21-24H2,1-2H3,(H,46,49)(H,47,48,50)/q+1.

What are the key properties of N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine?

N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine has a molecular weight of 761.83 g/mol, XLogP of 8.48, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]-8-[11-[4-fluoro-3-(2-fluoroethoxy)anilino]-8-methyl-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-12-methyl-6,8-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),3,5,10,14-hexaen-5-amine is sourced from PubChem (CID 123526384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).