cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium

C8H12N+ — CID 23064131

IUPACcyclohexa-2,5-dien-1-ylidene(dimethyl)azanium
SMILESC[N+](C)=C1C=CCC=C1
InChIInChI=1S/C8H12N/c1-9(2)8-6-4-3-5-7-8/h4-7H,3H2,1-2H3/q+1
InChIKeyBRIXTLLEDDNMAI-UHFFFAOYSA-N
MW122.19 g/mol
LogP1.22
Rot. Bonds

About cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium

cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium (PubChem CID 23064131) has the molecular formula C8H12N+ and a molecular weight of 122.19 g/mol. Its IUPAC name is cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium.

Molecular Properties

Compound Namecyclohexa-2,5-dien-1-ylidene(dimethyl)azanium
PubChem CID23064131
Molecular FormulaC8H12N+
Molecular Weight122.19 g/mol
Exact Mass122.10
IUPAC Namecyclohexa-2,5-dien-1-ylidene(dimethyl)azanium
SMILESC[N+](C)=C1C=CCC=C1
InChIInChI=1S/C8H12N/c1-9(2)8-6-4-3-5-7-8/h4-7H,3H2,1-2H3/q+1
InChIKeyBRIXTLLEDDNMAI-UHFFFAOYSA-N
XLogP1.22
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 51.22
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'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium?
The IUPAC name of cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium (CID 23064131) is cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium.
What is the SMILES notation for cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium?
The canonical SMILES for cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium is C[N+](C)=C1C=CCC=C1.
What is the InChIKey of cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium?
The InChIKey is BRIXTLLEDDNMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N/c1-9(2)8-6-4-3-5-7-8/h4-7H,3H2,1-2H3/q+1.
What are the key properties of cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium?
cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium has a molecular weight of 122.19 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium is sourced from PubChem (CID 23064131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).