(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

C20H25N2O+ — CID 68811589

IUPAC(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILESC=C[C@H]1C[N+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIInChI=1S/C20H25N2O/c1-3-14-13-22(2)11-9-15(14)12-19(22)20(23)17-8-10-21-18-7-5-4-6-16(17)18/h3-8,10,14-15,19-20,23H,1,9,11-13H2,2H3/q+1/t14-,15-,19+,20-,22?/m0/s1
InChIKeyIWPKILOVPZQFBF-JKLJNAPZSA-N
MW309.43 g/mol
LogP3.31
Rot. Bonds3

About (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 68811589) has the molecular formula C20H25N2O+ and a molecular weight of 309.43 g/mol. Its IUPAC name is (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

Compound Name(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
PubChem CID68811589
Molecular FormulaC20H25N2O+
Molecular Weight309.43 g/mol
Exact Mass309.20
IUPAC Name(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILESC=C[C@H]1C[N+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIInChI=1S/C20H25N2O/c1-3-14-13-22(2)11-9-15(14)12-19(22)20(23)17-8-10-21-18-7-5-4-6-16(17)18/h3-8,10,14-15,19-20,23H,1,9,11-13H2,2H3/q+1/t14-,15-,19+,20-,22?/m0/s1
InChIKeyIWPKILOVPZQFBF-JKLJNAPZSA-N
XLogP3.31
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-[(1S,2S,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 131884310
(S)-[(2S)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
CID 3033239
(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10315094
(R)-[(2R,4R,5S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 51403803
(R)-[(1S,2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 10993517
(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 10927601
[(2R)-5-ethenyl-1-[[10-[[(2R)-5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]anthracen-9-yl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 89202108
(R)-[(2S,4S,5S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol chloride
CID 11112612
(S)-[(2S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 24999917
(S)-[(2R,4S,5R)-5-ethenyl-1-(2,2,2-trifluoro-1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 87531286
(S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25129577
(S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
CID 10864436

Frequently Asked Questions

What is the IUPAC name of (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The IUPAC name of (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 68811589) is (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.
What is the SMILES notation for (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The canonical SMILES for (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is C=C[C@H]1C[N+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.
What is the InChIKey of (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The InChIKey is IWPKILOVPZQFBF-JKLJNAPZSA-N. The full InChI is InChI=1S/C20H25N2O/c1-3-14-13-22(2)11-9-15(14)12-19(22)20(23)17-8-10-21-18-7-5-4-6-16(17)18/h3-8,10,14-15,19-20,23H,1,9,11-13H2,2H3/q+1/t14-,15-,19+,20-,22?/m0/s1.
What are the key properties of (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 309.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 68811589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).