[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate

C48H59N4O6+ — CID 71093324

About [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 71093324) has the molecular formula C48H59N4O6+ and a molecular weight of 788.02 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 71093324
• Molecular Formula: C48H59N4O6+
• Molecular Weight: 788.02 g/mol
• Exact Mass: 787.44
• IUPAC Name: [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2
• InChI: InChI=1S/C48H58N4O6/c53-42-23-21-40(41-22-24-45(55)50-47(41)42)43(54)33-49-27-10-2-1-3-11-31-57-39-20-12-19-38(32-39)46(37-17-8-5-9-18-37)51-48(56)58-44-34-52(29-25-36(44)26-30-52)28-13-16-35-14-6-4-7-15-35/h4-9,12,14-15,17-24,32,36,43-44,46,49,54H,1-3,10-11,13,16,25-31,33-34H2,(H2-,50,51,53,55,56)/p+1/t36?,43-,44+,46?,52?/m1/s1
• InChIKey: QUBRIMNNWARFQF-IFYNXMCESA-O
• XLogP: 7.94
• TPSA: 132.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.02
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate (CID 71093324) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate is O=C(NC(c1ccccc1)c1cccc(OCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2.

What is the InChIKey of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is QUBRIMNNWARFQF-IFYNXMCESA-O. The full InChI is InChI=1S/C48H58N4O6/c53-42-23-21-40(41-22-24-45(55)50-47(41)42)43(54)33-49-27-10-2-1-3-11-31-57-39-20-12-19-38(32-39)46(37-17-8-5-9-18-37)51-48(56)58-44-34-52(29-25-36(44)26-30-52)28-13-16-35-14-6-4-7-15-35/h4-9,12,14-15,17-24,32,36,43-44,46,49,54H,1-3,10-11,13,16,25-31,33-34H2,(H2-,50,51,53,55,56)/p+1/t36?,43-,44+,46?,52?/m1/s1.

What are the key properties of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate?

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 788.02 g/mol, XLogP of 7.94, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 71093324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).