[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate

C33H33N2O2+ — CID 91229880

IUPAC[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
SMILESC=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C33H33N2O2/c1-2-25-23-35(22-24-11-5-3-6-12-24)20-18-27(25)21-31(35)32(37-33(36)26-13-7-4-8-14-26)29-17-19-34-30-16-10-9-15-28(29)30/h2-17,19,25,27,31-32H,1,18,20-23H2/q+1/t25-,27-,31+,32-,35?/m0/s1
InChIKeyWEJPPCUFVQXVHL-QMHDLPMRSA-N
MW489.64 g/mol
LogP6.74
Rot. Bonds7

About [(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate

[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate (PubChem CID 91229880) has the molecular formula C33H33N2O2+ and a molecular weight of 489.64 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate.

Molecular Properties

Compound Name[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
PubChem CID91229880
Molecular FormulaC33H33N2O2+
Molecular Weight489.64 g/mol
Exact Mass489.25
IUPAC Name[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
SMILESC=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C33H33N2O2/c1-2-25-23-35(22-24-11-5-3-6-12-24)20-18-27(25)21-31(35)32(37-33(36)26-13-7-4-8-14-26)29-17-19-34-30-16-10-9-15-28(29)30/h2-17,19,25,27,31-32H,1,18,20-23H2/q+1/t25-,27-,31+,32-,35?/m0/s1
InChIKeyWEJPPCUFVQXVHL-QMHDLPMRSA-N
XLogP6.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate?
The IUPAC name of [(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate (CID 91229880) is [(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate.
What is the SMILES notation for [(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate?
The canonical SMILES for [(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate is C=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc12.
What is the InChIKey of [(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate?
The InChIKey is WEJPPCUFVQXVHL-QMHDLPMRSA-N. The full InChI is InChI=1S/C33H33N2O2/c1-2-25-23-35(22-24-11-5-3-6-12-24)20-18-27(25)21-31(35)32(37-33(36)26-13-7-4-8-14-26)29-17-19-34-30-16-10-9-15-28(29)30/h2-17,19,25,27,31-32H,1,18,20-23H2/q+1/t25-,27-,31+,32-,35?/m0/s1.
What are the key properties of [(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate?
[(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate has a molecular weight of 489.64 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate is sourced from PubChem (CID 91229880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).