(2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol

C17H24NO2+ — CID 7380076

IUPAC(2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESCC(C)Oc1ccc(/C=C2\[C@H](O)C3CC[NH+]2CC3)cc1
InChIInChI=1S/C17H23NO2/c1-12(2)20-15-5-3-13(4-6-15)11-16-17(19)14-7-9-18(16)10-8-14/h3-6,11-12,14,17,19H,7-10H2,1-2H3/p+1/b16-11+/t17-/m1/s1
InChIKeyLDEBHZYOXTUQCH-ABPVARSCSA-O
MW274.38 g/mol
LogP1.48
Rot. Bonds3

About (2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol

(2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol (PubChem CID 7380076) has the molecular formula C17H24NO2+ and a molecular weight of 274.38 g/mol. Its IUPAC name is (2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol
PubChem CID7380076
Molecular FormulaC17H24NO2+
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name(2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESCC(C)Oc1ccc(/C=C2\[C@H](O)C3CC[NH+]2CC3)cc1
InChIInChI=1S/C17H23NO2/c1-12(2)20-15-5-3-13(4-6-15)11-16-17(19)14-7-9-18(16)10-8-14/h3-6,11-12,14,17,19H,7-10H2,1-2H3/p+1/b16-11+/t17-/m1/s1
InChIKeyLDEBHZYOXTUQCH-ABPVARSCSA-O
XLogP1.48
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol (CID 7380076) is (2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol is CC(C)Oc1ccc(/C=C2\[C@H](O)C3CC[NH+]2CC3)cc1.
What is the InChIKey of (2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol?
The InChIKey is LDEBHZYOXTUQCH-ABPVARSCSA-O. The full InChI is InChI=1S/C17H23NO2/c1-12(2)20-15-5-3-13(4-6-15)11-16-17(19)14-7-9-18(16)10-8-14/h3-6,11-12,14,17,19H,7-10H2,1-2H3/p+1/b16-11+/t17-/m1/s1.
What are the key properties of (2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol?
(2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol has a molecular weight of 274.38 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 7380076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).