7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene

C20H26N3+ — CID 58894460

IUPAC7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
SMILESCCc1ncc[n+](C)c1-c1cc2c3c(c1C)CCCN3CCC2
InChIInChI=1S/C20H26N3/c1-4-18-20(22(3)12-9-21-18)17-13-15-7-5-10-23-11-6-8-16(14(17)2)19(15)23/h9,12-13H,4-8,10-11H2,1-3H3/q+1
InChIKeyVOYUJZQYEFPQAG-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.14
Rot. Bonds2

About 7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene

7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene (PubChem CID 58894460) has the molecular formula C20H26N3+ and a molecular weight of 308.45 g/mol. Its IUPAC name is 7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene.

Molecular Properties

Compound Name7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
PubChem CID58894460
Molecular FormulaC20H26N3+
Molecular Weight308.45 g/mol
Exact Mass308.21
IUPAC Name7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
SMILESCCc1ncc[n+](C)c1-c1cc2c3c(c1C)CCCN3CCC2
InChIInChI=1S/C20H26N3/c1-4-18-20(22(3)12-9-21-18)17-13-15-7-5-10-23-11-6-8-16(14(17)2)19(15)23/h9,12-13H,4-8,10-11H2,1-3H3/q+1
InChIKeyVOYUJZQYEFPQAG-UHFFFAOYSA-N
XLogP3.14
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene 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 7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The IUPAC name of 7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene (CID 58894460) is 7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene.
What is the SMILES notation for 7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The canonical SMILES for 7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene is CCc1ncc[n+](C)c1-c1cc2c3c(c1C)CCCN3CCC2.
What is the InChIKey of 7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The InChIKey is VOYUJZQYEFPQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3/c1-4-18-20(22(3)12-9-21-18)17-13-15-7-5-10-23-11-6-8-16(14(17)2)19(15)23/h9,12-13H,4-8,10-11H2,1-3H3/q+1.
What are the key properties of 7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene has a molecular weight of 308.45 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethyl-1-methylpyrazin-1-ium-2-yl)-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene is sourced from PubChem (CID 58894460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).