(S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol

C33H36N2O+2 — CID 162416014

IUPAC(S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol
SMILESC=CC1C[N+]2(Cc3ccccc3)CCC1CC2[C@@H](O)c1cc[n+](Cc2ccccc2)c2ccccc12
InChIInChI=1S/C33H36N2O/c1-2-27-24-35(23-26-13-7-4-8-14-26)20-18-28(27)21-32(35)33(36)30-17-19-34(22-25-11-5-3-6-12-25)31-16-10-9-15-29(30)31/h2-17,19,27-28,32-33,36H,1,18,20-24H2/q+2/t27?,28?,32?,33-,35?/m0/s1
InChIKeyZKPLXTFEOCJTDF-NEVXMMAWSA-N
MW476.66 g/mol
LogP5.82
Rot. Bonds7

About (S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol

(S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol (PubChem CID 162416014) has the molecular formula C33H36N2O+2 and a molecular weight of 476.66 g/mol. Its IUPAC name is (S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol.

Molecular Properties

Compound Name(S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol
PubChem CID162416014
Molecular FormulaC33H36N2O+2
Molecular Weight476.66 g/mol
Exact Mass476.28
IUPAC Name(S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol
SMILESC=CC1C[N+]2(Cc3ccccc3)CCC1CC2[C@@H](O)c1cc[n+](Cc2ccccc2)c2ccccc12
InChIInChI=1S/C33H36N2O/c1-2-27-24-35(23-26-13-7-4-8-14-26)20-18-28(27)21-32(35)33(36)30-17-19-34(22-25-11-5-3-6-12-25)31-16-10-9-15-29(30)31/h2-17,19,27-28,32-33,36H,1,18,20-24H2/q+2/t27?,28?,32?,33-,35?/m0/s1
InChIKeyZKPLXTFEOCJTDF-NEVXMMAWSA-N
XLogP5.82
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Cinchonidine
CID 101744
Cinchonine
CID 90454
(5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 101711
Alpha-quinidine
CID 2757
Hydrocinchonine, (+)-
CID 11630759
Dihydrocinchonidine
CID 6914728
Cupreine
CID 92792
(9R)-Cinchonan-9-ol
CID 5702153
(3R)-3-(4-Quinolin-6-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 10404387
Isoquinolin-1-yl(phenyl)methanol
CID 2789853
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 443155
Cinchonine Sulfate
CID 11948449

Frequently Asked Questions

What is the IUPAC name of (S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol?
The IUPAC name of (S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol (CID 162416014) is (S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol.
What is the SMILES notation for (S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol?
The canonical SMILES for (S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol is C=CC1C[N+]2(Cc3ccccc3)CCC1CC2[C@@H](O)c1cc[n+](Cc2ccccc2)c2ccccc12.
What is the InChIKey of (S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol?
The InChIKey is ZKPLXTFEOCJTDF-NEVXMMAWSA-N. The full InChI is InChI=1S/C33H36N2O/c1-2-27-24-35(23-26-13-7-4-8-14-26)20-18-28(27)21-32(35)33(36)30-17-19-34(22-25-11-5-3-6-12-25)31-16-10-9-15-29(30)31/h2-17,19,27-28,32-33,36H,1,18,20-24H2/q+2/t27?,28?,32?,33-,35?/m0/s1.
What are the key properties of (S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol?
(S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol has a molecular weight of 476.66 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(1-benzylquinolin-1-ium-4-yl)methanol is sourced from PubChem (CID 162416014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).