4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium

C13H13ClN3+ — CID 123865994

IUPAC4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium
SMILESCc1nc(Cl)nc(C2=CC=CC=CC=C2)[n+]1C
InChIInChI=1S/C13H13ClN3/c1-10-15-13(14)16-12(17(10)2)11-8-6-4-3-5-7-9-11/h3-9H,1-2H3/q+1
InChIKeyVRKXNNDVRUUTHK-UHFFFAOYSA-N
MW246.72 g/mol
LogP2.33
Rot. Bonds1

About 4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium

4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium (PubChem CID 123865994) has the molecular formula C13H13ClN3+ and a molecular weight of 246.72 g/mol. Its IUPAC name is 4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium
PubChem CID123865994
Molecular FormulaC13H13ClN3+
Molecular Weight246.72 g/mol
Exact Mass246.08
IUPAC Name4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium
SMILESCc1nc(Cl)nc(C2=CC=CC=CC=C2)[n+]1C
InChIInChI=1S/C13H13ClN3/c1-10-15-13(14)16-12(17(10)2)11-8-6-4-3-5-7-9-11/h3-9H,1-2H3/q+1
InChIKeyVRKXNNDVRUUTHK-UHFFFAOYSA-N
XLogP2.33
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium 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-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium?
The IUPAC name of 4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium (CID 123865994) is 4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium.
What is the SMILES notation for 4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium?
The canonical SMILES for 4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium is Cc1nc(Cl)nc(C2=CC=CC=CC=C2)[n+]1C.
What is the InChIKey of 4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium?
The InChIKey is VRKXNNDVRUUTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN3/c1-10-15-13(14)16-12(17(10)2)11-8-6-4-3-5-7-9-11/h3-9H,1-2H3/q+1.
What are the key properties of 4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium?
4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium has a molecular weight of 246.72 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(cyclooctatetraenyl)-1,6-dimethyl-1,3,5-triazin-1-ium is sourced from PubChem (CID 123865994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).