3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate

C59H59Cl4N7O7S4 — CID 59096498

About 3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate

3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 59096498) has the molecular formula C59H59Cl4N7O7S4 and a molecular weight of 1248.24 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 59096498
• Molecular Formula: C59H59Cl4N7O7S4
• Molecular Weight: 1248.24 g/mol
• Exact Mass: 1245.21
• IUPAC Name: 3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCN1C(=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCCS(=O)(=O)[O-])N(CCC(=O)NCCCCCCN2C(=Cc3sc4ccc5ccccc5c4[n+]3CCCS(=O)(=O)[O-])Sc3ccc(-c4ccccc4)cc32)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C59H59Cl4N7O7S4/c1-3-65-47-33-43(60)45(62)35-49(47)67(27-14-30-80(72,73)74)55(65)37-56-66(4-2)48-34-44(61)46(63)36-50(48)68(56)29-24-54(71)64-25-12-5-6-13-26-69-51-32-41(39-16-8-7-9-17-39)21-22-52(51)78-57(69)38-58-70(28-15-31-81(75,76)77)59-42-19-11-10-18-40(42)20-23-53(59)79-58/h7-11,16-23,32-38H,3-6,12-15,24-31H2,1-2H3,(H-2,64,71,72,73,74,75,76,77)
• InChIKey: LZFSYQWDNOXNPX-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 165.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.24
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate (CID 59096498) is 3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate is CCN1C(=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCCS(=O)(=O)[O-])N(CCC(=O)NCCCCCCN2C(=Cc3sc4ccc5ccccc5c4[n+]3CCCS(=O)(=O)[O-])Sc3ccc(-c4ccccc4)cc32)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is LZFSYQWDNOXNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H59Cl4N7O7S4/c1-3-65-47-33-43(60)45(62)35-49(47)67(27-14-30-80(72,73)74)55(65)37-56-66(4-2)48-34-44(61)46(63)36-50(48)68(56)29-24-54(71)64-25-12-5-6-13-26-69-51-32-41(39-16-8-7-9-17-39)21-22-52(51)78-57(69)38-58-70(28-15-31-81(75,76)77)59-42-19-11-10-18-40(42)20-23-53(59)79-58/h7-11,16-23,32-38H,3-6,12-15,24-31H2,1-2H3,(H-2,64,71,72,73,74,75,76,77).

What are the key properties of 3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate?

3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 1248.24 g/mol, XLogP of 13.08, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59096498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).