2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

C54H64N2O22S5-4 — CID 153022311

About 2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 153022311) has the molecular formula C54H64N2O22S5-4 and a molecular weight of 1253.43 g/mol. Its IUPAC name is 2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: 2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 153022311
• Molecular Formula: C54H64N2O22S5-4
• Molecular Weight: 1253.43 g/mol
• Exact Mass: 1252.26
• IUPAC Name: 2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: COCCOCCOCCOCCOCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C54H68N2O22S5/c1-53(2)48(55(22-12-8-11-16-50(57)58)44-19-17-40-42(51(44)53)34-38(80(62,63)64)36-46(40)82(68,69)70)14-9-6-5-7-10-15-49-54(3,21-13-33-79(59,60)61)52-43-35-39(81(65,66)67)37-47(83(71,72)73)41(43)18-20-45(52)56(49)23-24-75-27-28-77-31-32-78-30-29-76-26-25-74-4/h5-7,9-10,14-15,17-20,34-37H,8,11-13,16,21-33H2,1-4H3,(H5-,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p-4
• InChIKey: VCEFIVAVBVSVFQ-UHFFFAOYSA-J
• XLogP: 5.00
• TPSA: 375.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.43
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The IUPAC name of 2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 153022311) is 2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

What is the SMILES notation for 2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The canonical SMILES for 2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is COCCOCCOCCOCCOCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

What is the InChIKey of 2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The InChIKey is VCEFIVAVBVSVFQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C54H68N2O22S5/c1-53(2)48(55(22-12-8-11-16-50(57)58)44-19-17-40-42(51(44)53)34-38(80(62,63)64)36-46(40)82(68,69)70)14-9-6-5-7-10-15-49-54(3,21-13-33-79(59,60)61)52-43-35-39(81(65,66)67)37-47(83(71,72)73)41(43)18-20-45(52)56(49)23-24-75-27-28-77-31-32-78-30-29-76-26-25-74-4/h5-7,9-10,14-15,17-20,34-37H,8,11-13,16,21-33H2,1-4H3,(H5-,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p-4.

What are the key properties of 2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1253.43 g/mol, XLogP of 5.00, 33 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 153022311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).