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

C60H70N4O23S5-4 — CID 134508556

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

(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonate (PubChem CID 134508556) has the molecular formula C60H70N4O23S5-4 and a molecular weight of 1375.56 g/mol. Its IUPAC name is (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonate
• PubChem CID: 134508556
• Molecular Formula: C60H70N4O23S5-4
• Molecular Weight: 1375.56 g/mol
• Exact Mass: 1374.31
• IUPAC Name: (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonate
• SMILES: COCCOCCOCCOCCC1(C)/C(=C\C=C\C=C\C=C\C2=[N+](CCOC)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCCS(=O)(=O)[O-])N(CCCCCC(=O)NCCN2C(=O)C=CC2=O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21
• InChI: InChI=1S/C60H74N4O23S5/c1-59(23-13-37-88(68,69)70)52(63(28-30-83-3)49-20-18-44-46(57(49)59)38-42(89(71,72)73)40-50(44)91(77,78)79)14-9-6-5-7-10-15-53-60(2,24-29-85-33-34-87-36-35-86-32-31-84-4)58-47-39-43(90(74,75)76)41-51(92(80,81)82)45(47)17-19-48(58)62(53)26-12-8-11-16-54(65)61-25-27-64-55(66)21-22-56(64)67/h5-7,9-10,14-15,17-22,38-41H,8,11-13,16,23-37H2,1-4H3,(H5-,61,65,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p-4
• InChIKey: IMPHTHGGKCAOHV-UHFFFAOYSA-J
• XLogP: 3.96
• TPSA: 404.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1375.56
LogP ≤ 5	3.96
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': 'phthalimide', '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)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonate?

The IUPAC name of (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonate (CID 134508556) is (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonate.

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

The canonical SMILES for (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonate is COCCOCCOCCOCCC1(C)/C(=C\C=C\C=C\C=C\C2=[N+](CCOC)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCCS(=O)(=O)[O-])N(CCCCCC(=O)NCCN2C(=O)C=CC2=O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21.

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

The InChIKey is IMPHTHGGKCAOHV-UHFFFAOYSA-J. The full InChI is InChI=1S/C60H74N4O23S5/c1-59(23-13-37-88(68,69)70)52(63(28-30-83-3)49-20-18-44-46(57(49)59)38-42(89(71,72)73)40-50(44)91(77,78)79)14-9-6-5-7-10-15-53-60(2,24-29-85-33-34-87-36-35-86-32-31-84-4)58-47-39-43(90(74,75)76)41-51(92(80,81)82)45(47)17-19-48(58)62(53)26-12-8-11-16-54(65)61-25-27-64-55(66)21-22-56(64)67/h5-7,9-10,14-15,17-22,38-41H,8,11-13,16,23-37H2,1-4H3,(H5-,61,65,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p-4.

What are the key properties of (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonate?

(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonate has a molecular weight of 1375.56 g/mol, XLogP of 3.96, 36 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 134508556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).