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

C54H64N2O22S5-4 — CID 140726167

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

(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate (PubChem CID 140726167) has the molecular formula C54H64N2O22S5-4 and a molecular weight of 1253.43 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate
• PubChem CID: 140726167
• Molecular Formula: C54H64N2O22S5-4
• Molecular Weight: 1253.43 g/mol
• Exact Mass: 1252.26
• IUPAC Name: (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate
• SMILES: COCCOCCOCCOCCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCOC)c3cc(S(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4c3C2(C)CCCS(=O)(=O)[O-])=[N+](CCCCCC(=O)O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21
• InChI: InChI=1S/C54H68N2O22S5/c1-53(21-13-33-79(59,60)61)48(56(24-26-74-3)45-37-47(83(71,72)73)40-18-17-38(80(62,63)64)34-42(40)52(45)53)14-9-6-5-7-10-15-49-54(2,22-25-76-29-30-78-32-31-77-28-27-75-4)51-43-35-39(81(65,66)67)36-46(82(68,69)70)41(43)19-20-44(51)55(49)23-12-8-11-16-50(57)58/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: NNMTVGLISTWIKL-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 (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate?

The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate (CID 140726167) is (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate.

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

The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate is COCCOCCOCCOCCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCOC)c3cc(S(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4c3C2(C)CCCS(=O)(=O)[O-])=[N+](CCCCCC(=O)O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21.

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

The InChIKey is NNMTVGLISTWIKL-UHFFFAOYSA-J. The full InChI is InChI=1S/C54H68N2O22S5/c1-53(21-13-33-79(59,60)61)48(56(24-26-74-3)45-37-47(83(71,72)73)40-18-17-38(80(62,63)64)34-42(40)52(45)53)14-9-6-5-7-10-15-49-54(2,22-25-76-29-30-78-32-31-77-28-27-75-4)51-43-35-39(81(65,66)67)36-46(82(68,69)70)41(43)19-20-44(51)55(49)23-12-8-11-16-50(57)58/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 (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate?

(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-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 (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate is sourced from PubChem (CID 140726167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).