(1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium

C12H20N+ — CID 158984229

IUPAC(1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium
SMILESC=CC1(C[N+](C)(C)C)C=CC=CC1
InChIInChI=1S/C12H20N/c1-5-12(11-13(2,3)4)9-7-6-8-10-12/h5-9H,1,10-11H2,2-4H3/q+1
InChIKeyFLXZDZSDKGOMSB-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.38
Rot. Bonds3

About (1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium

(1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium (PubChem CID 158984229) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is (1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium.

Molecular Properties

Compound Name(1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium
PubChem CID158984229
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Name(1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium
SMILESC=CC1(C[N+](C)(C)C)C=CC=CC1
InChIInChI=1S/C12H20N/c1-5-12(11-13(2,3)4)9-7-6-8-10-12/h5-9H,1,10-11H2,2-4H3/q+1
InChIKeyFLXZDZSDKGOMSB-UHFFFAOYSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium 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 (1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium?
The IUPAC name of (1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium (CID 158984229) is (1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium.
What is the SMILES notation for (1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium?
The canonical SMILES for (1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium is C=CC1(C[N+](C)(C)C)C=CC=CC1.
What is the InChIKey of (1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium?
The InChIKey is FLXZDZSDKGOMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N/c1-5-12(11-13(2,3)4)9-7-6-8-10-12/h5-9H,1,10-11H2,2-4H3/q+1.
What are the key properties of (1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium?
(1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium has a molecular weight of 178.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium is sourced from PubChem (CID 158984229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).