3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride

C49H50Cl2N4O2S2 — CID 159067409

About 3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride

3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride (PubChem CID 159067409) has the molecular formula C49H50Cl2N4O2S2 and a molecular weight of 862.01 g/mol. Its IUPAC name is 3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride.

Molecular Properties

• Compound Name: 3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride
• PubChem CID: 159067409
• Molecular Formula: C49H50Cl2N4O2S2
• Molecular Weight: 862.01 g/mol
• Exact Mass: 860.28
• IUPAC Name: 3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride
• SMILES: CN1C(=Cc2cc[n+](-c3ccccc3)c(SCCCCCCCCCSc3cc(C=C4Oc5ccccc5N4C)cc[n+]3-c3ccccc3)c2)Oc2ccccc21.[Cl-].[Cl-]
• InChI: InChI=1S/C49H50N4O2S2.2ClH/c1-50-42-24-14-16-26-44(42)54-46(50)34-38-28-30-52(40-20-10-8-11-21-40)48(36-38)56-32-18-6-4-3-5-7-19-33-57-49-37-39(29-31-53(49)41-22-12-9-13-23-41)35-47-51(2)43-25-15-17-27-45(43)55-47;;/h8-17,20-31,34-37H,3-7,18-19,32-33H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: YUTGMLMKHBTJND-UHFFFAOYSA-L
• XLogP: 5.52
• TPSA: 32.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.01
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride?

The IUPAC name of 3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride (CID 159067409) is 3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride.

What is the SMILES notation for 3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride?

The canonical SMILES for 3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride is CN1C(=Cc2cc[n+](-c3ccccc3)c(SCCCCCCCCCSc3cc(C=C4Oc5ccccc5N4C)cc[n+]3-c3ccccc3)c2)Oc2ccccc21.[Cl-].[Cl-].

What is the InChIKey of 3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride?

The InChIKey is YUTGMLMKHBTJND-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H50N4O2S2.2ClH/c1-50-42-24-14-16-26-44(42)54-46(50)34-38-28-30-52(40-20-10-8-11-21-40)48(36-38)56-32-18-6-4-3-5-7-19-33-57-49-37-39(29-31-53(49)41-22-12-9-13-23-41)35-47-51(2)43-25-15-17-27-45(43)55-47;;/h8-17,20-31,34-37H,3-7,18-19,32-33H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of 3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride?

3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride has a molecular weight of 862.01 g/mol, XLogP of 5.52, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole dichloride is sourced from PubChem (CID 159067409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).