2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

C30H29N2S+ — CID 160966755

About 2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (PubChem CID 160966755) has the molecular formula C30H29N2S+ and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.

Molecular Properties

• Compound Name: 2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
• PubChem CID: 160966755
• Molecular Formula: C30H29N2S+
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.20
• IUPAC Name: 2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
• SMILES: CCCCc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1
• InChI: InChI=1S/C30H29N2S/c1-2-3-13-25-20-23(21-29-31-19-10-12-22-11-9-18-28(33-29)30(22)31)26-16-7-8-17-27(26)32(25)24-14-5-4-6-15-24/h4-9,11,14-18,20-21H,2-3,10,12-13,19H2,1H3/q+1
• InChIKey: SXSLPFGIMWZERM-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?

The IUPAC name of 2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (CID 160966755) is 2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.

What is the SMILES notation for 2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?

The canonical SMILES for 2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is CCCCc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.

What is the InChIKey of 2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?

The InChIKey is SXSLPFGIMWZERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2S/c1-2-3-13-25-20-23(21-29-31-19-10-12-22-11-9-18-28(33-29)30(22)31)26-16-7-8-17-27(26)32(25)24-14-5-4-6-15-24/h4-9,11,14-18,20-21H,2-3,10,12-13,19H2,1H3/q+1.

What are the key properties of 2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?

2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene has a molecular weight of 449.64 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is sourced from PubChem (CID 160966755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).