3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole

C44H40N6S2+2 — CID 123201299

About 3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole

3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole (PubChem CID 123201299) has the molecular formula C44H40N6S2+2 and a molecular weight of 716.98 g/mol. Its IUPAC name is 3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
• PubChem CID: 123201299
• Molecular Formula: C44H40N6S2+2
• Molecular Weight: 716.98 g/mol
• Exact Mass: 716.27
• IUPAC Name: 3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
• SMILES: CN1C(=Cc2cc[n+](-c3ccccc3)c(N3CCN(c4cc(/C=C5/Sc6ccccc6N5C)cc[n+]4-c4ccccc4)CC3)c2)Sc2ccccc21
• InChI: InChI=1S/C44H40N6S2/c1-45-37-17-9-11-19-39(37)51-43(45)31-33-21-23-49(35-13-5-3-6-14-35)41(29-33)47-25-27-48(28-26-47)42-30-34(22-24-50(42)36-15-7-4-8-16-36)32-44-46(2)38-18-10-12-20-40(38)52-44/h3-24,29-32H,25-28H2,1-2H3/q+2
• InChIKey: XWDKDQFIAUNQIW-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 20.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.98
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole?

The IUPAC name of 3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole (CID 123201299) is 3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole.

What is the SMILES notation for 3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole?

The canonical SMILES for 3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole is CN1C(=Cc2cc[n+](-c3ccccc3)c(N3CCN(c4cc(/C=C5/Sc6ccccc6N5C)cc[n+]4-c4ccccc4)CC3)c2)Sc2ccccc21.

What is the InChIKey of 3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole?

The InChIKey is XWDKDQFIAUNQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N6S2/c1-45-37-17-9-11-19-39(37)51-43(45)31-33-21-23-49(35-13-5-3-6-14-35)41(29-33)47-25-27-48(28-26-47)42-30-34(22-24-50(42)36-15-7-4-8-16-36)32-44-46(2)38-18-10-12-20-40(38)52-44/h3-24,29-32H,25-28H2,1-2H3/q+2.

What are the key properties of 3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole?

3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole has a molecular weight of 716.98 g/mol, XLogP of 8.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole is sourced from PubChem (CID 123201299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).