3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate

C18H22N2O — CID 123289081

IUPAC3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
SMILESCCc1ccc(C(C)=[N+]2N=C([O-])C3C4CCC(C4)C32)cc1
InChIInChI=1S/C18H22N2O/c1-3-12-4-6-13(7-5-12)11(2)20-17-15-9-8-14(10-15)16(17)18(21)19-20/h4-7,14-17H,3,8-10H2,1-2H3
InChIKeyIKOVWZNZEWWMDU-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.17
Rot. Bonds2

About 3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate

3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate (PubChem CID 123289081) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate.

Molecular Properties

Compound Name3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
PubChem CID123289081
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
SMILESCCc1ccc(C(C)=[N+]2N=C([O-])C3C4CCC(C4)C32)cc1
InChIInChI=1S/C18H22N2O/c1-3-12-4-6-13(7-5-12)11(2)20-17-15-9-8-14(10-15)16(17)18(21)19-20/h4-7,14-17H,3,8-10H2,1-2H3
InChIKeyIKOVWZNZEWWMDU-UHFFFAOYSA-N
XLogP2.17
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-Fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 78140525
(1S,2R,6S,7R)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 71656609
1-Fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate
CID 135061542
(3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 135061853
3-(4-Phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123332763
3-(1-Phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123738649
3-Benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123952380
(1S,7R)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574442
(1S,2R,3Z,7R)-3-(2,3-dihydroinden-1-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574447
(1S,2R,3Z,6S,7R)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574475
(3aS)-1-(9H-fluoren-9-yl)-3a,4-dihydroindeno[1,2-c]pyrazol-1-ium-3-olate
CID 145574504
3-Butyl-2-(9H-fluoren-9-ylidene)-5-oxopyrazolidin-2-ium-1-ide
CID 154070881

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The IUPAC name of 3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate (CID 123289081) is 3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate.
What is the SMILES notation for 3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The canonical SMILES for 3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate is CCc1ccc(C(C)=[N+]2N=C([O-])C3C4CCC(C4)C32)cc1.
What is the InChIKey of 3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The InChIKey is IKOVWZNZEWWMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-3-12-4-6-13(7-5-12)11(2)20-17-15-9-8-14(10-15)16(17)18(21)19-20/h4-7,14-17H,3,8-10H2,1-2H3.
What are the key properties of 3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate has a molecular weight of 282.39 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate is sourced from PubChem (CID 123289081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).