3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole

C30H31N2S2+ — CID 15962888

About 3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole

3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole (PubChem CID 15962888) has the molecular formula C30H31N2S2+ and a molecular weight of 483.73 g/mol. Its IUPAC name is 3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole
• PubChem CID: 15962888
• Molecular Formula: C30H31N2S2+
• Molecular Weight: 483.73 g/mol
• Exact Mass: 483.19
• IUPAC Name: 3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole
• SMILES: CCN1C(=CC2=CC3=CC(=Cc4sc5ccccc5[n+]4CC)CCC3CC2)Sc2ccccc21
• InChI: InChI=1S/C30H31N2S2/c1-3-31-25-9-5-7-11-27(25)33-29(31)19-21-13-15-23-16-14-22(18-24(23)17-21)20-30-32(4-2)26-10-6-8-12-28(26)34-30/h5-12,17-20,23H,3-4,13-16H2,1-2H3/q+1
• InChIKey: IIPWZMYOMZSNPA-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.73
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole (CID 15962888) is 3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole.

What is the SMILES notation for 3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole?

The canonical SMILES for 3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole is CCN1C(=CC2=CC3=CC(=Cc4sc5ccccc5[n+]4CC)CCC3CC2)Sc2ccccc21.

What is the InChIKey of 3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole?

The InChIKey is IIPWZMYOMZSNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2S2/c1-3-31-25-9-5-7-11-27(25)33-29(31)19-21-13-15-23-16-14-22(18-24(23)17-21)20-30-32(4-2)26-10-6-8-12-28(26)34-30/h5-12,17-20,23H,3-4,13-16H2,1-2H3/q+1.

What are the key properties of 3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole?

3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole has a molecular weight of 483.73 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole is sourced from PubChem (CID 15962888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).