4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

C60H64N4O2+2 — CID 72982675

About 4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (PubChem CID 72982675) has the molecular formula C60H64N4O2+2 and a molecular weight of 873.20 g/mol. Its IUPAC name is 4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• PubChem CID: 72982675
• Molecular Formula: C60H64N4O2+2
• Molecular Weight: 873.20 g/mol
• Exact Mass: 872.50
• IUPAC Name: 4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• SMILES: C=CCOC(c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1c3ccccc3c(C[N+]34CCC(CC3C(OCC=C)c3ccnc5ccccc35)C(C=C)C4)c3ccccc13)CC2C=C
• InChI: InChI=1S/C60H64N4O2/c1-5-33-65-59(51-25-29-61-55-23-15-13-21-49(51)55)57-35-43-27-31-63(57,37-41(43)7-3)39-53-45-17-9-11-19-47(45)54(48-20-12-10-18-46(48)53)40-64-32-28-44(42(8-4)38-64)36-58(64)60(66-34-6-2)52-26-30-62-56-24-16-14-22-50(52)56/h5-26,29-30,41-44,57-60H,1-4,27-28,31-40H2/q+2
• InChIKey: STRZBESXTRHJAX-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.20
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The IUPAC name of 4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (CID 72982675) is 4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

What is the SMILES notation for 4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The canonical SMILES for 4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is C=CCOC(c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1c3ccccc3c(C[N+]34CCC(CC3C(OCC=C)c3ccnc5ccccc35)C(C=C)C4)c3ccccc13)CC2C=C.

What is the InChIKey of 4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The InChIKey is STRZBESXTRHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N4O2/c1-5-33-65-59(51-25-29-61-55-23-15-13-21-49(51)55)57-35-43-27-31-63(57,37-41(43)7-3)39-53-45-17-9-11-19-47(45)54(48-20-12-10-18-46(48)53)40-64-32-28-44(42(8-4)38-64)36-58(64)60(66-34-6-2)52-26-30-62-56-24-16-14-22-50(52)56/h5-26,29-30,41-44,57-60H,1-4,27-28,31-40H2/q+2.

What are the key properties of 4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline has a molecular weight of 873.20 g/mol, XLogP of 12.80, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-ethenyl-1-[[10-[[5-ethenyl-2-[prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is sourced from PubChem (CID 72982675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).