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

C19H23N2O+ — CID 164680552

IUPAC(S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILESC=CC1C[NH+]2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIInChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13?,14?,18-,19+/m1/s1
InChIKeyKMPWYEUPVWOPIM-AREIWFIDSA-O
MW295.41 g/mol
LogP1.75
Rot. Bonds3

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

(S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 164680552) has the molecular formula C19H23N2O+ and a molecular weight of 295.41 g/mol. Its IUPAC name is (S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

Compound Name(S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
PubChem CID164680552
Molecular FormulaC19H23N2O+
Molecular Weight295.41 g/mol
Exact Mass295.18
IUPAC Name(S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
SMILESC=CC1C[NH+]2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIInChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13?,14?,18-,19+/m1/s1
InChIKeyKMPWYEUPVWOPIM-AREIWFIDSA-O
XLogP1.75
TPSA37.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-[(2S,4R,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 1248596
[(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate
CID 7002514
[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
CID 11891364
[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 11871688
[(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 11871686
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;dihydrochloride
CID 18625690
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;hydrate
CID 173424954
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;hydrochloride
CID 3035282
4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
CID 134939610

Frequently Asked Questions

What is the IUPAC name of (S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The IUPAC name of (S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 164680552) is (S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.
What is the SMILES notation for (S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The canonical SMILES for (S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is C=CC1C[NH+]2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.
What is the InChIKey of (S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
The InChIKey is KMPWYEUPVWOPIM-AREIWFIDSA-O. The full InChI is InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13?,14?,18-,19+/m1/s1.
What are the key properties of (S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?
(S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 295.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 164680552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).