4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

C75H87N6O3+3 — CID 11343917

About 4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (PubChem CID 11343917) has the molecular formula C75H87N6O3+3 and a molecular weight of 1120.56 g/mol. Its IUPAC name is 4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• PubChem CID: 11343917
• Molecular Formula: C75H87N6O3+3
• Molecular Weight: 1120.56 g/mol
• Exact Mass: 1119.68
• IUPAC Name: 4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• SMILES: C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N+]1(Cc1cc(C[N+]34CC[C@@H](C[C@H]3[C@H](OCC=C)c3ccnc5ccccc35)[C@@H](C=C)C4)cc(C[N+]34CC[C@@H](C[C@H]3[C@H](OCC=C)c3ccnc5ccccc35)[C@@H](C=C)C4)c1)C[C@@H]2C=C
• InChI: InChI=1S/C75H87N6O3/c1-7-37-82-73(64-25-31-76-67-22-16-13-19-61(64)67)70-43-58-28-34-79(70,49-55(58)10-4)46-52-40-53(47-80-35-29-59(56(11-5)50-80)44-71(80)74(83-38-8-2)65-26-32-77-68-23-17-14-20-62(65)68)42-54(41-52)48-81-36-30-60(57(12-6)51-81)45-72(81)75(84-39-9-3)66-27-33-78-69-24-18-15-21-63(66)69/h7-27,31-33,40-42,55-60,70-75H,1-6,28-30,34-39,43-51H2/q+3/t55-,56-,57-,58-,59-,60-,70-,71-,72-,73+,74+,75+,79?,80?,81?/m0/s1
• InChIKey: WPBSIRQMIPEAHW-YHZSXLBUSA-N
• XLogP: 14.90
• TPSA: 66.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.56
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The IUPAC name of 4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (CID 11343917) is 4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

What is the SMILES notation for 4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The canonical SMILES for 4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N+]1(Cc1cc(C[N+]34CC[C@@H](C[C@H]3[C@H](OCC=C)c3ccnc5ccccc35)[C@@H](C=C)C4)cc(C[N+]34CC[C@@H](C[C@H]3[C@H](OCC=C)c3ccnc5ccccc35)[C@@H](C=C)C4)c1)C[C@@H]2C=C.

What is the InChIKey of 4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The InChIKey is WPBSIRQMIPEAHW-YHZSXLBUSA-N. The full InChI is InChI=1S/C75H87N6O3/c1-7-37-82-73(64-25-31-76-67-22-16-13-19-61(64)67)70-43-58-28-34-79(70,49-55(58)10-4)46-52-40-53(47-80-35-29-59(56(11-5)50-80)44-71(80)74(83-38-8-2)65-26-32-77-68-23-17-14-20-62(65)68)42-54(41-52)48-81-36-30-60(57(12-6)51-81)45-72(81)75(84-39-9-3)66-27-33-78-69-24-18-15-21-63(66)69/h7-27,31-33,40-42,55-60,70-75H,1-6,28-30,34-39,43-51H2/q+3/t55-,56-,57-,58-,59-,60-,70-,71-,72-,73+,74+,75+,79?,80?,81?/m0/s1.

What are the key properties of 4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline has a molecular weight of 1120.56 g/mol, XLogP of 14.90, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(2S,4S,5R)-1-[[3,5-bis[[(2S,4S,5R)-5-ethenyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is sourced from PubChem (CID 11343917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).