[4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C21H27N2+ — CID 20709076

IUPAC[4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCC(/C=C(\C)c1ccc(N(C)C)cc1)=C1C=CC(=[N+](C)C)C=C1
InChIInChI=1S/C21H27N2/c1-16(18-7-11-20(12-8-18)22(3)4)15-17(2)19-9-13-21(14-10-19)23(5)6/h7-15H,1-6H3/q+1
InChIKeyWOXLRXQSXKXCRK-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.31
Rot. Bonds3

About [4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 20709076) has the molecular formula C21H27N2+ and a molecular weight of 307.46 g/mol. Its IUPAC name is [4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID20709076
Molecular FormulaC21H27N2+
Molecular Weight307.46 g/mol
Exact Mass307.22
IUPAC Name[4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCC(/C=C(\C)c1ccc(N(C)C)cc1)=C1C=CC(=[N+](C)C)C=C1
InChIInChI=1S/C21H27N2/c1-16(18-7-11-20(12-8-18)22(3)4)15-17(2)19-9-13-21(14-10-19)23(5)6/h7-15H,1-6H3/q+1
InChIKeyWOXLRXQSXKXCRK-UHFFFAOYSA-N
XLogP4.31
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.31
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'}

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Related Compounds

[4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 15400348
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[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
dimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]-2,4,6-trimethylhepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 54173125
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294
[4-[(4-aminophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 14345208
bis([4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);4-[[4-(dimethylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline
CID 90660777
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate
CID 11153434
[4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 18457887
[4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 58325800
[4-[[4-(dimethylamino)phenyl]-[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 102089262

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 20709076) is [4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CC(/C=C(\C)c1ccc(N(C)C)cc1)=C1C=CC(=[N+](C)C)C=C1.
What is the InChIKey of [4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is WOXLRXQSXKXCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2/c1-16(18-7-11-20(12-8-18)22(3)4)15-17(2)19-9-13-21(14-10-19)23(5)6/h7-15H,1-6H3/q+1.
What are the key properties of [4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 307.46 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 20709076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).