[4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium

C21H30N3O2S+ — CID 123434882

About [4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium

[4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium (PubChem CID 123434882) has the molecular formula C21H30N3O2S+ and a molecular weight of 388.56 g/mol. Its IUPAC name is [4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium
• PubChem CID: 123434882
• Molecular Formula: C21H30N3O2S+
• Molecular Weight: 388.56 g/mol
• Exact Mass: 388.21
• IUPAC Name: [4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium
• SMILES: COCCC1CCc2sc3ncnc(OC4CCC(C=[N+](C)C)CC4)c3c21
• InChI: InChI=1S/C21H30N3O2S/c1-24(2)12-14-4-7-16(8-5-14)26-20-19-18-15(10-11-25-3)6-9-17(18)27-21(19)23-13-22-20/h12-16H,4-11H2,1-3H3/q+1
• InChIKey: GLVQWXBWHGXEIL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 47.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium?

The IUPAC name of [4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium (CID 123434882) is [4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium.

What is the SMILES notation for [4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium?

The canonical SMILES for [4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium is COCCC1CCc2sc3ncnc(OC4CCC(C=[N+](C)C)CC4)c3c21.

What is the InChIKey of [4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium?

The InChIKey is GLVQWXBWHGXEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N3O2S/c1-24(2)12-14-4-7-16(8-5-14)26-20-19-18-15(10-11-25-3)6-9-17(18)27-21(19)23-13-22-20/h12-16H,4-11H2,1-3H3/q+1.

What are the key properties of [4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium?

[4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium has a molecular weight of 388.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium is sourced from PubChem (CID 123434882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).