tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide

C124H112Br2F6I5N15O27S8 — CID 158854150

About tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide

tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide (PubChem CID 158854150) has the molecular formula C124H112Br2F6I5N15O27S8 and a molecular weight of 3409.19 g/mol. Its IUPAC name is tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide.

Molecular Properties

• Compound Name: tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide
• PubChem CID: 158854150
• Molecular Formula: C124H112Br2F6I5N15O27S8
• Molecular Weight: 3409.19 g/mol
• Exact Mass: 3404.91
• IUPAC Name: tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide
• SMILES: CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(OC)cc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(OC)cc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(OC)cc4)cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-]
• InChI: InChI=1S/3C23H20IN3O4S.2C23H20IN3O3S.C7H8O3S.2CHF3O3S.2BrH/c3*1-3-30-14-31-18-9-11-19-21(12-18)32-23(26-19)27-22(28)20-10-6-16(13-25-20)24-15-4-7-17(29-2)8-5-15;2*1-3-29-14-30-18-9-11-19-21(12-18)31-23(26-19)27-22(28)20-10-8-17(13-25-20)24-16-6-4-15(2)5-7-16;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;;/h3*4-13H,3,14H2,1-2H3;2*4-13H,3,14H2,1-2H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);2*1H
• InChIKey: LGYUFHJATMFBAM-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 565.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 44
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3409.19
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide?

The IUPAC name of tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide (CID 158854150) is tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide.

What is the SMILES notation for tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide?

The canonical SMILES for tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide is CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(OC)cc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(OC)cc4)cn3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(OC)cc4)cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-].

What is the InChIKey of tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide?

The InChIKey is LGYUFHJATMFBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H20IN3O4S.2C23H20IN3O3S.C7H8O3S.2CHF3O3S.2BrH/c3*1-3-30-14-31-18-9-11-19-21(12-18)32-23(26-19)27-22(28)20-10-6-16(13-25-20)24-15-4-7-17(29-2)8-5-15;2*1-3-29-14-30-18-9-11-19-21(12-18)31-23(26-19)27-22(28)20-10-8-17(13-25-20)24-16-6-4-15(2)5-7-16;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;;/h3*4-13H,3,14H2,1-2H3;2*4-13H,3,14H2,1-2H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);2*1H.

What are the key properties of tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide?

tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide has a molecular weight of 3409.19 g/mol, XLogP of 2.88, 44 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tris([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);bis([6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide is sourced from PubChem (CID 158854150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).