2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

C67H76N6O9+2 — CID 89266914

About 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 89266914) has the molecular formula C67H76N6O9+2 and a molecular weight of 1109.38 g/mol. Its IUPAC name is 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 89266914
• Molecular Formula: C67H76N6O9+2
• Molecular Weight: 1109.38 g/mol
• Exact Mass: 1108.57
• IUPAC Name: 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=C(C[N+]12CCC(CC1)CC2)c1ccccc1.O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)NCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2
• InChI: InChI=1S/C52H55N5O8.C15H20NO/c58-44-22-20-42(43-21-23-48(61)55-50(43)44)45(59)31-53-26-7-8-27-54-51(62)39-18-16-35(17-19-39)34-64-41-15-9-14-40(30-41)49(38-12-5-2-6-13-38)56-52(63)65-47-33-57(28-24-37(47)25-29-57)32-46(60)36-10-3-1-4-11-36;17-15(14-4-2-1-3-5-14)12-16-9-6-13(7-10-16)8-11-16/h1-6,9-23,30,37,45,47,49,53,59H,7-8,24-29,31-34H2,(H3-,54,55,56,58,61,62,63);1-5,13H,6-12H2/q;+1/p+1/t37?,45-,47-,49?,57?;/m0./s1
• InChIKey: QWBLGHKHZGFFJD-ZNEHGCEGSA-O
• XLogP: 9.45
• TPSA: 196.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.38
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (CID 89266914) is 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is O=C(C[N+]12CCC(CC1)CC2)c1ccccc1.O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)NCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.

What is the InChIKey of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is QWBLGHKHZGFFJD-ZNEHGCEGSA-O. The full InChI is InChI=1S/C52H55N5O8.C15H20NO/c58-44-22-20-42(43-21-23-48(61)55-50(43)44)45(59)31-53-26-7-8-27-54-51(62)39-18-16-35(17-19-39)34-64-41-15-9-14-40(30-41)49(38-12-5-2-6-13-38)56-52(63)65-47-33-57(28-24-37(47)25-29-57)32-46(60)36-10-3-1-4-11-36;17-15(14-4-2-1-3-5-14)12-16-9-6-13(7-10-16)8-11-16/h1-6,9-23,30,37,45,47,49,53,59H,7-8,24-29,31-34H2,(H3-,54,55,56,58,61,62,63);1-5,13H,6-12H2/q;+1/p+1/t37?,45-,47-,49?,57?;/m0./s1.

What are the key properties of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 1109.38 g/mol, XLogP of 9.45, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 89266914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).