3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride

C56H54Cl2N8S2 — CID 160810934

About 3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride

3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride (PubChem CID 160810934) has the molecular formula C56H54Cl2N8S2 and a molecular weight of 974.14 g/mol. Its IUPAC name is 3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride.

Molecular Properties

• Compound Name: 3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride
• PubChem CID: 160810934
• Molecular Formula: C56H54Cl2N8S2
• Molecular Weight: 974.14 g/mol
• Exact Mass: 972.33
• IUPAC Name: 3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride
• SMILES: CN1C(=Cc2cc(N3CCNCCN(c4cc(C=C5Sc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CCNCC3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.[Cl-].[Cl-]
• InChI: InChI=1S/C56H54N8S2.2ClH/c1-59-49-25-13-15-27-51(49)65-55(59)39-41-37-53(63(43-17-5-3-6-18-43)47-23-11-9-21-45(41)47)61-33-29-57-31-35-62(36-32-58-30-34-61)54-38-42(40-56-60(2)50-26-14-16-28-52(50)66-56)46-22-10-12-24-48(46)64(54)44-19-7-4-8-20-44;;/h3-28,37-40,57-58H,29-36H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: MYHSIJNHWKAKDQ-UHFFFAOYSA-L
• XLogP: 4.14
• TPSA: 44.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	974.14
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
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 3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride?

The IUPAC name of 3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride (CID 160810934) is 3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride.

What is the SMILES notation for 3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride?

The canonical SMILES for 3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride is CN1C(=Cc2cc(N3CCNCCN(c4cc(C=C5Sc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CCNCC3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.[Cl-].[Cl-].

What is the InChIKey of 3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride?

The InChIKey is MYHSIJNHWKAKDQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C56H54N8S2.2ClH/c1-59-49-25-13-15-27-51(49)65-55(59)39-41-37-53(63(43-17-5-3-6-18-43)47-23-11-9-21-45(41)47)61-33-29-57-31-35-62(36-32-58-30-34-61)54-38-42(40-56-60(2)50-26-14-16-28-52(50)66-56)46-22-10-12-24-48(46)64(54)44-19-7-4-8-20-44;;/h3-28,37-40,57-58H,29-36H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of 3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride?

3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride has a molecular weight of 974.14 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride is sourced from PubChem (CID 160810934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).