chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole

C54H51ClN6O3+2 — CID 142997780

About chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole

chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole (PubChem CID 142997780) has the molecular formula C54H51ClN6O3+2 and a molecular weight of 867.49 g/mol. Its IUPAC name is chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole.

Molecular Properties

• Compound Name: chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole
• PubChem CID: 142997780
• Molecular Formula: C54H51ClN6O3+2
• Molecular Weight: 867.49 g/mol
• Exact Mass: 866.37
• IUPAC Name: chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole
• SMILES: CCl.CN1/C(=C\c2cc(N3CCN(c4cc(/C=C5/Oc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c3ccccc23)Oc2ccccc21.CO
• InChI: InChI=1S/C52H44N6O2.CH3Cl.CH4O/c1-53-45-25-13-15-27-47(45)59-51(53)35-37-33-49(57(39-17-5-3-6-18-39)43-23-11-9-21-41(37)43)55-29-31-56(32-30-55)50-34-38(36-52-54(2)46-26-14-16-28-48(46)60-52)42-22-10-12-24-44(42)58(50)40-19-7-4-8-20-40;2*1-2/h3-28,33-36H,29-32H2,1-2H3;1H3;2H,1H3/q+2
• InChIKey: AECFIFJBZOYJRZ-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 59.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.49
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole?

The IUPAC name of chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole (CID 142997780) is chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole.

What is the SMILES notation for chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole?

The canonical SMILES for chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole is CCl.CN1/C(=C\c2cc(N3CCN(c4cc(/C=C5/Oc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c3ccccc23)Oc2ccccc21.CO.

What is the InChIKey of chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole?

The InChIKey is AECFIFJBZOYJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N6O2.CH3Cl.CH4O/c1-53-45-25-13-15-27-47(45)59-51(53)35-37-33-49(57(39-17-5-3-6-18-39)43-23-11-9-21-41(37)43)55-29-31-56(32-30-55)50-34-38(36-52-54(2)46-26-14-16-28-48(46)60-52)42-22-10-12-24-44(42)58(50)40-19-7-4-8-20-40;2*1-2/h3-28,33-36H,29-32H2,1-2H3;1H3;2H,1H3/q+2;;.

What are the key properties of chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole?

chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole has a molecular weight of 867.49 g/mol, XLogP of 9.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole is sourced from PubChem (CID 142997780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).