6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide

C58H70I2N6O5S2 — CID 11952295

About 6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide

6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide (PubChem CID 11952295) has the molecular formula C58H70I2N6O5S2 and a molecular weight of 1249.18 g/mol. Its IUPAC name is 6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide.

Molecular Properties

• Compound Name: 6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide
• PubChem CID: 11952295
• Molecular Formula: C58H70I2N6O5S2
• Molecular Weight: 1249.18 g/mol
• Exact Mass: 1248.29
• IUPAC Name: 6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide
• SMILES: CN1/C(=C/c2cc[n+](CCCCC/C([O-])=N/CCCOCCOCCOCCC/N=C(\[O-])CCCCC[n+]3ccc(/C=C4/Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21.I.I
• InChI: InChI=1S/C58H68N6O5S2.2HI/c1-61-51-23-11-13-25-53(51)70-57(61)43-45-29-35-63(49-21-9-7-19-47(45)49)33-15-3-5-27-55(65)59-31-17-37-67-39-41-69-42-40-68-38-18-32-60-56(66)28-6-4-16-34-64-36-30-46(48-20-8-10-22-50(48)64)44-58-62(2)52-24-12-14-26-54(52)71-58;;/h7-14,19-26,29-30,35-36,43-44H,3-6,15-18,27-28,31-34,37-42H2,1-2H3;2*1H
• InChIKey: IPQARIVPNVAEMZ-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 112.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.18
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide?

The IUPAC name of 6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide (CID 11952295) is 6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide.

What is the SMILES notation for 6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide?

The canonical SMILES for 6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide is CN1/C(=C/c2cc[n+](CCCCC/C([O-])=N/CCCOCCOCCOCCC/N=C(\[O-])CCCCC[n+]3ccc(/C=C4/Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21.I.I.

What is the InChIKey of 6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide?

The InChIKey is IPQARIVPNVAEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68N6O5S2.2HI/c1-61-51-23-11-13-25-53(51)70-57(61)43-45-29-35-63(49-21-9-7-19-47(45)49)33-15-3-5-27-55(65)59-31-17-37-67-39-41-69-42-40-68-38-18-32-60-56(66)28-6-4-16-34-64-36-30-46(48-20-8-10-22-50(48)64)44-58-62(2)52-24-12-14-26-54(52)71-58;;/h7-14,19-26,29-30,35-36,43-44H,3-6,15-18,27-28,31-34,37-42H2,1-2H3;2*1H.

What are the key properties of 6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide?

6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide has a molecular weight of 1249.18 g/mol, XLogP of 11.05, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[3-[2-[2-[3-[[6-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-1-oxidohexylidene]amino]propoxy]ethoxy]ethoxy]propyl]hexanimidate;dihydroiodide is sourced from PubChem (CID 11952295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).