[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C22H25N2+ — CID 20721960

IUPAC[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(/C=C2\C=C(C=C3C=CC(=[N+](C)C)C=C3)C2)cc1
InChIInChI=1S/C22H25N2/c1-23(2)21-9-5-17(6-10-21)13-19-15-20(16-19)14-18-7-11-22(12-8-18)24(3)4/h5-15H,16H2,1-4H3/q+1
InChIKeyJQRWBETUYBEXOE-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.23
Rot. Bonds3

About [4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 20721960) has the molecular formula C22H25N2+ and a molecular weight of 317.46 g/mol. Its IUPAC name is [4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID20721960
Molecular FormulaC22H25N2+
Molecular Weight317.46 g/mol
Exact Mass317.20
IUPAC Name[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(/C=C2\C=C(C=C3C=CC(=[N+](C)C)C=C3)C2)cc1
InChIInChI=1S/C22H25N2/c1-23(2)21-9-5-17(6-10-21)13-19-15-20(16-19)14-18-7-11-22(12-8-18)24(3)4/h5-15H,16H2,1-4H3/q+1
InChIKeyJQRWBETUYBEXOE-UHFFFAOYSA-N
XLogP4.23
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-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

[4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate
CID 159990750
bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane
CID 54201575
4-[(E)-(6,6-dimethylcycloocta-2,4,7-trien-1-ylidene)methyl]-N,N-dimethylaniline
CID 163845764
[4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 22952644
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 20709076
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
zinc;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;tetrachloride
CID 170839980
[4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
CID 74895298
[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 22952645
methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate
CID 139245690
CID 102273448
CID 102273448

Frequently Asked Questions

What is the IUPAC name of [4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 20721960) is [4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CN(C)c1ccc(/C=C2\C=C(C=C3C=CC(=[N+](C)C)C=C3)C2)cc1.
What is the InChIKey of [4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is JQRWBETUYBEXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2/c1-23(2)21-9-5-17(6-10-21)13-19-15-20(16-19)14-18-7-11-22(12-8-18)24(3)4/h5-15H,16H2,1-4H3/q+1.
What are the key properties of [4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 317.46 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 20721960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).