2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane

C14H22N+ — CID 155692769

IUPAC2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane
SMILESC=C/[N+](C)=C/C(=C)C1=CC=CCC1.CC
InChIInChI=1S/C12H16N.C2H6/c1-4-13(3)10-11(2)12-8-6-5-7-9-12;1-2/h4-6,8,10H,1-2,7,9H2,3H3;1-2H3/q+1;/b13-10+;
InChIKeyPYUQRXSBOPJGLW-RSGUCCNWSA-N
MW204.34 g/mol
LogP3.70
Rot. Bonds3

About 2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane

2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane (PubChem CID 155692769) has the molecular formula C14H22N+ and a molecular weight of 204.34 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane
PubChem CID155692769
Molecular FormulaC14H22N+
Molecular Weight204.34 g/mol
Exact Mass204.17
IUPAC Name2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane
SMILESC=C/[N+](C)=C/C(=C)C1=CC=CCC1.CC
InChIInChI=1S/C12H16N.C2H6/c1-4-13(3)10-11(2)12-8-6-5-7-9-12;1-2/h4-6,8,10H,1-2,7,9H2,3H3;1-2H3/q+1;/b13-10+;
InChIKeyPYUQRXSBOPJGLW-RSGUCCNWSA-N
XLogP3.70
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5Z)-5-(dimethylaminomethylidene)cyclopenta-1,3-dien-1-yl]methylidene-dimethylazanium chloride
CID 134892281
CID 164673418
CID 164673418
3-Pentylazocine
CID 57204352
1-cyclohexa-1,3-dien-1-yl-N-methylmethanimine
CID 59809511
(3E)-3-(3-methylbut-2-enylidene)-4-methylidenepyridine
CID 88275820
(3E,4Z)-3,4-di(ethylidene)pyridine
CID 88552850
(2Z)-N-ethenyl-3-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-imine
CID 88576624
(4Z)-4-[(Z)-but-2-enylidene]-3-methylidenepyridine
CID 89028792
(3E,4Z)-4-ethylidene-3-prop-2-enylidenepyridine
CID 89057468
(3E)-3-[(2Z)-3-ethylpenta-2,4-dienylidene]-4H-pyridine
CID 89125599
(2E,4Z)-N-ethenyl-2-prop-1-en-2-ylhexa-2,4-dien-1-imine
CID 89278501
4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine
CID 89308173

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane?
The IUPAC name of 2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane (CID 155692769) is 2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane is C=C/[N+](C)=C/C(=C)C1=CC=CCC1.CC.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane?
The InChIKey is PYUQRXSBOPJGLW-RSGUCCNWSA-N. The full InChI is InChI=1S/C12H16N.C2H6/c1-4-13(3)10-11(2)12-8-6-5-7-9-12;1-2/h4-6,8,10H,1-2,7,9H2,3H3;1-2H3/q+1;/b13-10+;.
What are the key properties of 2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane?
2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane has a molecular weight of 204.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-ylprop-2-enylidene-ethenyl-methylazanium;ethane is sourced from PubChem (CID 155692769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).