4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine

C52H44N7S2+ — CID 72559937

About 4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine

4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine (PubChem CID 72559937) has the molecular formula C52H44N7S2+ and a molecular weight of 831.11 g/mol. Its IUPAC name is 4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine.

Molecular Properties

• Compound Name: 4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine
• PubChem CID: 72559937
• Molecular Formula: C52H44N7S2+
• Molecular Weight: 831.11 g/mol
• Exact Mass: 830.31
• IUPAC Name: 4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine
• SMILES: CN1C(=Cc2cc(=NN3CCN(c4cc(C=C5Sc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CC3)n(-c3ccccc3)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C52H44N7S2/c1-54-45-25-13-15-27-47(45)60-51(54)35-37-33-49(58(39-17-5-3-6-18-39)43-23-11-9-21-41(37)43)53-57-31-29-56(30-32-57)50-34-38(36-52-55(2)46-26-14-16-28-48(46)61-52)42-22-10-12-24-44(42)59(50)40-19-7-4-8-20-40/h3-28,33-36H,29-32H2,1-2H3/q+1
• InChIKey: QMIHEOVXYPZCCX-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 34.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.11
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine?

The IUPAC name of 4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine (CID 72559937) is 4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine.

What is the SMILES notation for 4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine?

The canonical SMILES for 4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine is CN1C(=Cc2cc(=NN3CCN(c4cc(C=C5Sc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CC3)n(-c3ccccc3)c3ccccc23)Sc2ccccc21.

What is the InChIKey of 4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine?

The InChIKey is QMIHEOVXYPZCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N7S2/c1-54-45-25-13-15-27-47(45)60-51(54)35-37-33-49(58(39-17-5-3-6-18-39)43-23-11-9-21-41(37)43)53-57-31-29-56(30-32-57)50-34-38(36-52-55(2)46-26-14-16-28-48(46)61-52)42-22-10-12-24-44(42)59(50)40-19-7-4-8-20-40/h3-28,33-36H,29-32H2,1-2H3/q+1.

What are the key properties of 4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine?

4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine has a molecular weight of 831.11 g/mol, XLogP of 10.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine is sourced from PubChem (CID 72559937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).