2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole

C26H33N2S+ — CID 98284171

About 2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole

2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 98284171) has the molecular formula C26H33N2S+ and a molecular weight of 405.63 g/mol. Its IUPAC name is 2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole
• PubChem CID: 98284171
• Molecular Formula: C26H33N2S+
• Molecular Weight: 405.63 g/mol
• Exact Mass: 405.24
• IUPAC Name: 2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole
• SMILES: CCN1C(=Cc2cc(C)[n+]([C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c(C)c2)Sc2ccccc21
• InChI: InChI=1S/C26H33N2S/c1-5-27-24-8-6-7-9-25(24)29-26(27)16-21-12-17(2)28(18(3)13-21)19(4)23-15-20-10-11-22(23)14-20/h6-9,12-13,16,19-20,22-23H,5,10-11,14-15H2,1-4H3/q+1/t19-,20-,22-,23-/m0/s1
• InChIKey: AEHMMKYBVOKIJU-SQOUVECCSA-N
• XLogP: 6.52
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.63
LogP ≤ 5	6.52
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-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole?

The IUPAC name of 2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole (CID 98284171) is 2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole.

What is the SMILES notation for 2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole?

The canonical SMILES for 2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole is CCN1C(=Cc2cc(C)[n+]([C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c(C)c2)Sc2ccccc21.

What is the InChIKey of 2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole?

The InChIKey is AEHMMKYBVOKIJU-SQOUVECCSA-N. The full InChI is InChI=1S/C26H33N2S/c1-5-27-24-8-6-7-9-25(24)29-26(27)16-21-12-17(2)28(18(3)13-21)19(4)23-15-20-10-11-22(23)14-20/h6-9,12-13,16,19-20,22-23H,5,10-11,14-15H2,1-4H3/q+1/t19-,20-,22-,23-/m0/s1.

What are the key properties of 2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole?

2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 405.63 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 98284171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).