tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate

C44H44K4N2O11S3 — CID 164944784

About tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate

tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate (PubChem CID 164944784) has the molecular formula C44H44K4N2O11S3 and a molecular weight of 1029.43 g/mol. Its IUPAC name is tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate.

Molecular Properties

• Compound Name: tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate
• PubChem CID: 164944784
• Molecular Formula: C44H44K4N2O11S3
• Molecular Weight: 1029.43 g/mol
• Exact Mass: 1028.07
• IUPAC Name: tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate
• SMILES: CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCCOC=O)c3ccc4c(S(=O)(=O)[O-])c[c-]cc4c3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc3[c-]cc(S(=O)(=O)[O-])cc3c21.[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C44H47N2O11S3.4K/c1-43(2)39(45(25-11-8-12-27-57-30-47)37-24-22-33-34(41(37)43)15-13-16-38(33)60(54,55)56)17-9-6-5-7-10-18-40-44(3,4)42-35-29-32(59(51,52)53)21-19-31(35)20-23-36(42)46(40)26-14-28-58(48,49)50;;;;/h5-7,9-10,15-18,20-24,29-30H,8,11-12,14,25-28H2,1-4H3,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q-1;4*+1/p-3
• InChIKey: RJLSBVMBRBXMLC-UHFFFAOYSA-K
• XLogP: -5.58
• TPSA: 204.15 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.43
LogP ≤ 5	-5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate?

The IUPAC name of tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate (CID 164944784) is tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate.

What is the SMILES notation for tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate?

The canonical SMILES for tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate is CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCCOC=O)c3ccc4c(S(=O)(=O)[O-])c[c-]cc4c3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc3[c-]cc(S(=O)(=O)[O-])cc3c21.[K+].[K+].[K+].[K+].

What is the InChIKey of tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate?

The InChIKey is RJLSBVMBRBXMLC-UHFFFAOYSA-K. The full InChI is InChI=1S/C44H47N2O11S3.4K/c1-43(2)39(45(25-11-8-12-27-57-30-47)37-24-22-33-34(41(37)43)15-13-16-38(33)60(54,55)56)17-9-6-5-7-10-18-40-44(3,4)42-35-29-32(59(51,52)53)21-19-31(35)20-23-36(42)46(40)26-14-28-58(48,49)50;;;;/h5-7,9-10,15-18,20-24,29-30H,8,11-12,14,25-28H2,1-4H3,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q-1;4*+1/p-3.

What are the key properties of tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate?

tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate has a molecular weight of 1029.43 g/mol, XLogP of -5.58, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetrapotassium;2-[(1E,3E,5E,7E)-7-[3-(5-formyloxypentyl)-1,1-dimethyl-6-sulfonato-8H-benzo[e]indol-8-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate is sourced from PubChem (CID 164944784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).