[(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium

C16H20N+ — CID 102041798

IUPAC[(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium
SMILESC/C(=C\C(C1C=CC=C1)=[N+](C)C)C1C=CC=C1
InChIInChI=1S/C16H20N/c1-13(14-8-4-5-9-14)12-16(17(2)3)15-10-6-7-11-15/h4-12,14-15H,1-3H3/q+1/b13-12+
InChIKeyJCAGZMJEUMSTGN-OUKQBFOZSA-N
MW226.34 g/mol
LogP3.13
Rot. Bonds3

About [(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium

[(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium (PubChem CID 102041798) has the molecular formula C16H20N+ and a molecular weight of 226.34 g/mol. Its IUPAC name is [(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium.

Molecular Properties

Compound Name[(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium
PubChem CID102041798
Molecular FormulaC16H20N+
Molecular Weight226.34 g/mol
Exact Mass226.16
IUPAC Name[(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium
SMILESC/C(=C\C(C1C=CC=C1)=[N+](C)C)C1C=CC=C1
InChIInChI=1S/C16H20N/c1-13(14-8-4-5-9-14)12-16(17(2)3)15-10-6-7-11-15/h4-12,14-15H,1-3H3/q+1/b13-12+
InChIKeyJCAGZMJEUMSTGN-OUKQBFOZSA-N
XLogP3.13
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.13
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 [(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium 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

(3Z)-3-ethenyl-N,6-dimethyl-5-methylidenehepta-3,6-dien-2-imine
CID 89033543
(4Z)-N-methyl-3-propan-2-ylidenehepta-4,6-dien-2-imine
CID 89376422
[4-[5-(4-Dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)penta-1,3-dienyl]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium
CID 91024449
(5-Ethylidene-6-methylocta-2,6-dien-4-ylidene)-dimethylazanium
CID 91078747
(Z)-6-methyl-5-methylidene-N-(2-methylpropyl)hept-3-en-2-imine
CID 123257867
(5Z)-N,2,3-trimethylocta-2,5,7-trien-4-imine
CID 123366902
N,4,7-trimethyl-3-methylideneoct-4-en-2-imine
CID 123383487
(Z)-N,6-dimethyl-5-methylidenehept-3-en-2-imine
CID 123926631
Dimethyl(4-methylhexa-3,5-dien-2-ylidene)azanium
CID 123949741
(E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine
CID 126582814
(4Z,6Z)-N-methyl-6-propan-2-ylocta-4,6-dien-3-imine
CID 126636706
(6E,8Z,10E)-N,7,9,11,12-pentamethyltrideca-6,8,10-trien-5-imine
CID 129066211

Frequently Asked Questions

What is the IUPAC name of [(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium?
The IUPAC name of [(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium (CID 102041798) is [(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium.
What is the SMILES notation for [(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium?
The canonical SMILES for [(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium is C/C(=C\C(C1C=CC=C1)=[N+](C)C)C1C=CC=C1.
What is the InChIKey of [(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium?
The InChIKey is JCAGZMJEUMSTGN-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H20N/c1-13(14-8-4-5-9-14)12-16(17(2)3)15-10-6-7-11-15/h4-12,14-15H,1-3H3/q+1/b13-12+.
What are the key properties of [(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium?
[(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium has a molecular weight of 226.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium is sourced from PubChem (CID 102041798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).