(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium

C8H11N2+ — CID 54531807

IUPAC(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium
SMILES[H]N=C1C=CC(=[N+](C)C)C=C1
InChIInChI=1S/C8H11N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6,9H,1-2H3/q+1
InChIKeyYXBRSYBKYPDUME-UHFFFAOYSA-N
MW135.19 g/mol
LogP0.85
Rot. Bonds

About (4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium

(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium (PubChem CID 54531807) has the molecular formula C8H11N2+ and a molecular weight of 135.19 g/mol. Its IUPAC name is (4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium.

Molecular Properties

Compound Name(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium
PubChem CID54531807
Molecular FormulaC8H11N2+
Molecular Weight135.19 g/mol
Exact Mass135.09
IUPAC Name(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium
SMILES[H]N=C1C=CC(=[N+](C)C)C=C1
InChIInChI=1S/C8H11N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6,9H,1-2H3/q+1
InChIKeyYXBRSYBKYPDUME-UHFFFAOYSA-N
XLogP0.85
TPSA26.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4-iminocyclohexa-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

Frequently Asked Questions

What is the IUPAC name of (4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium?
The IUPAC name of (4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium (CID 54531807) is (4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium.
What is the SMILES notation for (4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium?
The canonical SMILES for (4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium is [H]N=C1C=CC(=[N+](C)C)C=C1.
What is the InChIKey of (4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium?
The InChIKey is YXBRSYBKYPDUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6,9H,1-2H3/q+1.
What are the key properties of (4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium?
(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium has a molecular weight of 135.19 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium is sourced from PubChem (CID 54531807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).