3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate

C18H20N2O — CID 123332763

IUPAC3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
SMILESCC(C=Cc1ccccc1)=[N+]1N=C([O-])C2C3CCC(C3)C21
InChIInChI=1S/C18H20N2O/c1-12(7-8-13-5-3-2-4-6-13)20-17-15-10-9-14(11-15)16(17)18(21)19-20/h2-8,14-17H,9-11H2,1H3
InChIKeyXFTUCLPRQBZBLM-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.28
Rot. Bonds2

About 3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate

3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate (PubChem CID 123332763) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate.

Molecular Properties

Compound Name3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
PubChem CID123332763
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
SMILESCC(C=Cc1ccccc1)=[N+]1N=C([O-])C2C3CCC(C3)C21
InChIInChI=1S/C18H20N2O/c1-12(7-8-13-5-3-2-4-6-13)20-17-15-10-9-14(11-15)16(17)18(21)19-20/h2-8,14-17H,9-11H2,1H3
InChIKeyXFTUCLPRQBZBLM-UHFFFAOYSA-N
XLogP2.28
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.28
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
(3E)-3-[(2-chlorophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 135063002
(3E)-3-[(2-bromophenyl)methylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 135063004
3-[1-(4-Ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123289081
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The IUPAC name of 3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate (CID 123332763) is 3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate.
What is the SMILES notation for 3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The canonical SMILES for 3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate is CC(C=Cc1ccccc1)=[N+]1N=C([O-])C2C3CCC(C3)C21.
What is the InChIKey of 3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The InChIKey is XFTUCLPRQBZBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-12(7-8-13-5-3-2-4-6-13)20-17-15-10-9-14(11-15)16(17)18(21)19-20/h2-8,14-17H,9-11H2,1H3.
What are the key properties of 3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate has a molecular weight of 280.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate is sourced from PubChem (CID 123332763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).