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

C63H83N2O24S4-3 — CID 140616128

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

(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate (PubChem CID 140616128) has the molecular formula C63H83N2O24S4-3 and a molecular weight of 1380.61 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate
• PubChem CID: 140616128
• Molecular Formula: C63H83N2O24S4-3
• Molecular Weight: 1380.61 g/mol
• Exact Mass: 1379.42
• IUPAC Name: (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate
• SMILES: CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOCCOCCOCCOCCOC)C(C)(CCOCCOCCOCCOCCOC)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C63H86N2O24S4/c1-6-64-53-20-18-49-51(43-47(90(68,69)70)45-55(49)92(74,75)76)60(53)62(2,22-25-82-31-33-86-39-41-88-37-35-84-29-27-80-4)57(64)15-11-8-7-9-12-16-58-63(3,23-26-83-32-34-87-40-42-89-38-36-85-30-28-81-5)61-52-44-48(91(71,72)73)46-56(93(77,78)79)50(52)19-21-54(61)65(58)24-14-10-13-17-59(66)67/h7-9,11-12,15-16,18-21,43-46H,6,10,13-14,17,22-42H2,1-5H3,(H4-,66,67,68,69,70,71,72,73,74,75,76,77,78,79)/p-3
• InChIKey: VSCWAIOEYFSTNU-UHFFFAOYSA-K
• XLogP: 6.17
• TPSA: 364.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 45
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.61
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate (CID 140616128) is (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate.

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

The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate is CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOCCOCCOCCOCCOC)C(C)(CCOCCOCCOCCOCCOC)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

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

The InChIKey is VSCWAIOEYFSTNU-UHFFFAOYSA-K. The full InChI is InChI=1S/C63H86N2O24S4/c1-6-64-53-20-18-49-51(43-47(90(68,69)70)45-55(49)92(74,75)76)60(53)62(2,22-25-82-31-33-86-39-41-88-37-35-84-29-27-80-4)57(64)15-11-8-7-9-12-16-58-63(3,23-26-83-32-34-87-40-42-89-38-36-85-30-28-81-5)61-52-44-48(91(71,72)73)46-56(93(77,78)79)50(52)19-21-54(61)65(58)24-14-10-13-17-59(66)67/h7-9,11-12,15-16,18-21,43-46H,6,10,13-14,17,22-42H2,1-5H3,(H4-,66,67,68,69,70,71,72,73,74,75,76,77,78,79)/p-3.

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

(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate has a molecular weight of 1380.61 g/mol, XLogP of 6.17, 45 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 140616128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).