(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid

C19H26N2O5S — CID 159282421

IUPAC(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid
SMILESC=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12.O=S(=O)(O)O.[H][H]
InChIInChI=1S/C19H22N2O.H2O4S.H2/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;1-5(2,3)4;/h2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4);1H
InChIKeyNZGVDIGBWNOLTP-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.76
Rot. Bonds3

About (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid

(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid (PubChem CID 159282421) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid.

Molecular Properties

Compound Name(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid
PubChem CID159282421
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid
SMILESC=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12.O=S(=O)(O)O.[H][H]
InChIInChI=1S/C19H22N2O.H2O4S.H2/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;1-5(2,3)4;/h2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4);1H
InChIKeyNZGVDIGBWNOLTP-UHFFFAOYSA-N
XLogP2.76
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(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;hydrochloride
CID 3035282
(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;dihydrochloride
CID 18625690
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid
CID 23617083
bis((S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 175744728
bis((5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 23424040
tetrakis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 173156677
4-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
CID 825910
bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride
CID 69358623

Frequently Asked Questions

What is the IUPAC name of (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid?
The IUPAC name of (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid (CID 159282421) is (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid.
What is the SMILES notation for (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid?
The canonical SMILES for (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid is C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12.O=S(=O)(O)O.[H][H].
What is the InChIKey of (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid?
The InChIKey is NZGVDIGBWNOLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O.H2O4S.H2/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;1-5(2,3)4;/h2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4);1H.
What are the key properties of (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid?
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid has a molecular weight of 394.49 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid is sourced from PubChem (CID 159282421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).