(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole

C54H48N6O3S+2 — CID 58301321

About (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole

(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole (PubChem CID 58301321) has the molecular formula C54H48N6O3S+2 and a molecular weight of 861.08 g/mol. Its IUPAC name is (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole
• PubChem CID: 58301321
• Molecular Formula: C54H48N6O3S+2
• Molecular Weight: 861.08 g/mol
• Exact Mass: 860.35
• IUPAC Name: (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole
• SMILES: COc1ccc2c(/C=C3/Oc4ccccc4N3C)cc(N3CCN(c4cc(/C=C5/Sc6ccccc6N5C)c5ccc(OC)cc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c2c1
• InChI: InChI=1S/C54H48N6O3S/c1-55-45-19-11-13-21-49(45)63-53(55)33-37-31-51(59(39-15-7-5-8-16-39)47-35-41(61-3)23-25-43(37)47)57-27-29-58(30-28-57)52-32-38(34-54-56(2)46-20-12-14-22-50(46)64-54)44-26-24-42(62-4)36-48(44)60(52)40-17-9-6-10-18-40/h5-26,31-36H,27-30H2,1-4H3/q+2
• InChIKey: RHKVWCYNVOTLQM-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 48.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.08
LogP ≤ 5	10.26
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 (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole?

The IUPAC name of (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole (CID 58301321) is (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole.

What is the SMILES notation for (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole?

The canonical SMILES for (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole is COc1ccc2c(/C=C3/Oc4ccccc4N3C)cc(N3CCN(c4cc(/C=C5/Sc6ccccc6N5C)c5ccc(OC)cc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c2c1.

What is the InChIKey of (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole?

The InChIKey is RHKVWCYNVOTLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N6O3S/c1-55-45-19-11-13-21-49(45)63-53(55)33-37-31-51(59(39-15-7-5-8-16-39)47-35-41(61-3)23-25-43(37)47)57-27-29-58(30-28-57)52-32-38(34-54-56(2)46-20-12-14-22-50(46)64-54)44-26-24-42(62-4)36-48(44)60(52)40-17-9-6-10-18-40/h5-26,31-36H,27-30H2,1-4H3/q+2.

What are the key properties of (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole?

(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole has a molecular weight of 861.08 g/mol, XLogP of 10.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole is sourced from PubChem (CID 58301321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).