(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate

C55H59N3O26S5-4 — CID 134508519

About (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate

(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate (PubChem CID 134508519) has the molecular formula C55H59N3O26S5-4 and a molecular weight of 1338.41 g/mol. Its IUPAC name is (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate
• PubChem CID: 134508519
• Molecular Formula: C55H59N3O26S5-4
• Molecular Weight: 1338.41 g/mol
• Exact Mass: 1337.20
• IUPAC Name: (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate
• SMILES: COCCOCCOCCOCCC1(C)/C(=C\C2=C(O)C(=CC3=[N+](CCOC)c4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5c4C3(C)CCCS(=O)(=O)[O-])C2=O)N(CCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21
• InChI: InChI=1S/C55H63N3O26S5/c1-54(14-6-26-85(64,65)66)45(57(17-19-79-3)42-11-9-35-37(50(42)54)27-33(86(67,68)69)29-43(35)88(73,74)75)31-39-52(62)40(53(39)63)32-46-55(2,15-18-81-22-23-83-25-24-82-21-20-80-4)51-38-28-34(87(70,71)72)30-44(89(76,77)78)36(38)8-10-41(51)56(46)16-5-7-49(61)84-58-47(59)12-13-48(58)60/h8-11,27-32H,5-7,12-26H2,1-4H3,(H5-,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78)/p-4
• InChIKey: UGVBBGDMXIWJDH-UHFFFAOYSA-J
• XLogP: 2.39
• TPSA: 439.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1338.41
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate?

The IUPAC name of (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate (CID 134508519) is (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate.

What is the SMILES notation for (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate?

The canonical SMILES for (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate is COCCOCCOCCOCCC1(C)/C(=C\C2=C(O)C(=CC3=[N+](CCOC)c4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5c4C3(C)CCCS(=O)(=O)[O-])C2=O)N(CCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21.

What is the InChIKey of (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate?

The InChIKey is UGVBBGDMXIWJDH-UHFFFAOYSA-J. The full InChI is InChI=1S/C55H63N3O26S5/c1-54(14-6-26-85(64,65)66)45(57(17-19-79-3)42-11-9-35-37(50(42)54)27-33(86(67,68)69)29-43(35)88(73,74)75)31-39-52(62)40(53(39)63)32-46-55(2,15-18-81-22-23-83-25-24-82-21-20-80-4)51-38-28-34(87(70,71)72)30-44(89(76,77)78)36(38)8-10-41(51)56(46)16-5-7-49(61)84-58-47(59)12-13-48(58)60/h8-11,27-32H,5-7,12-26H2,1-4H3,(H5-,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78)/p-4.

What are the key properties of (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate?

(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate has a molecular weight of 1338.41 g/mol, XLogP of 2.39, 30 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[3-(2-methoxyethyl)-1-methyl-6,8-disulfonato-1-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methylbenzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 134508519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).