5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium

C23H28NO2S+ — CID 123172785

IUPAC5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium
SMILESC=CC1(CC)c2ccsc2-c2cccc[n+]2C1(CC)C1OC(C)=CC(C)O1
InChIInChI=1S/C23H28NO2S/c1-6-22(7-2)18-12-14-27-20(18)19-11-9-10-13-24(19)23(22,8-3)21-25-16(4)15-17(5)26-21/h6,9-16,21H,1,7-8H2,2-5H3/q+1
InChIKeyVINRTROVUXCOJI-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.32
Rot. Bonds4

About 5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium

5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium (PubChem CID 123172785) has the molecular formula C23H28NO2S+ and a molecular weight of 382.55 g/mol. Its IUPAC name is 5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium.

Molecular Properties

Compound Name5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium
PubChem CID123172785
Molecular FormulaC23H28NO2S+
Molecular Weight382.55 g/mol
Exact Mass382.18
IUPAC Name5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium
SMILESC=CC1(CC)c2ccsc2-c2cccc[n+]2C1(CC)C1OC(C)=CC(C)O1
InChIInChI=1S/C23H28NO2S/c1-6-22(7-2)18-12-14-27-20(18)19-11-9-10-13-24(19)23(22,8-3)21-25-16(4)15-17(5)26-21/h6,9-16,21H,1,7-8H2,2-5H3/q+1
InChIKeyVINRTROVUXCOJI-UHFFFAOYSA-N
XLogP5.32
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene
CID 91443837
7,7-Diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium
CID 123404941

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium?
The IUPAC name of 5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium (CID 123172785) is 5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium.
What is the SMILES notation for 5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium?
The canonical SMILES for 5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium is C=CC1(CC)c2ccsc2-c2cccc[n+]2C1(CC)C1OC(C)=CC(C)O1.
What is the InChIKey of 5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium?
The InChIKey is VINRTROVUXCOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28NO2S/c1-6-22(7-2)18-12-14-27-20(18)19-11-9-10-13-24(19)23(22,8-3)21-25-16(4)15-17(5)26-21/h6,9-16,21H,1,7-8H2,2-5H3/q+1.
What are the key properties of 5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium?
5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium has a molecular weight of 382.55 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium is sourced from PubChem (CID 123172785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).