2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

C60H73ClN3O24S5+ — CID 159689560

About 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 159689560) has the molecular formula C60H73ClN3O24S5+ and a molecular weight of 1416.03 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 159689560
• Molecular Formula: C60H73ClN3O24S5+
• Molecular Weight: 1416.03 g/mol
• Exact Mass: 1414.29
• IUPAC Name: 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• SMILES: CCN1C(=CC=C2CCCC(C=CC3=[N+](CCCC(=O)ON4C(=O)CCC4=O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)CCOCCOCCOCCOCCOC)=C2Cl)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C60H72ClN3O24S5/c1-5-62-47-16-14-43-45(35-41(90(71,72)73)37-49(43)92(77,78)79)56(47)59(2,22-8-34-89(68,69)70)51(62)18-12-39-9-6-10-40(58(39)61)13-19-52-60(3,23-25-84-28-29-86-32-33-87-31-30-85-27-26-83-4)57-46-36-42(91(74,75)76)38-50(93(80,81)82)44(46)15-17-48(57)63(52)24-7-11-55(67)88-64-53(65)20-21-54(64)66/h12-19,35-38H,5-11,20-34H2,1-4H3,(H4-,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p+1
• InChIKey: MWFSIAOYSCYMKU-UHFFFAOYSA-O
• XLogP: 7.34
• TPSA: 387.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.03
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The IUPAC name of 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (CID 159689560) is 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is CCN1C(=CC=C2CCCC(C=CC3=[N+](CCCC(=O)ON4C(=O)CCC4=O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)CCOCCOCCOCCOCCOC)=C2Cl)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The InChIKey is MWFSIAOYSCYMKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H72ClN3O24S5/c1-5-62-47-16-14-43-45(35-41(90(71,72)73)37-49(43)92(77,78)79)56(47)59(2,22-8-34-89(68,69)70)51(62)18-12-39-9-6-10-40(58(39)61)13-19-52-60(3,23-25-84-28-29-86-32-33-87-31-30-85-27-26-83-4)57-46-36-42(91(74,75)76)38-50(93(80,81)82)44(46)15-17-48(57)63(52)24-7-11-55(67)88-64-53(65)20-21-54(64)66/h12-19,35-38H,5-11,20-34H2,1-4H3,(H4-,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p+1.

What are the key properties of 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1416.03 g/mol, XLogP of 7.34, 32 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 159689560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).