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

C61H70ClN3O25S5-4 — CID 148798259

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

2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 148798259) has the molecular formula C61H70ClN3O25S5-4 and a molecular weight of 1441.01 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 148798259
• Molecular Formula: C61H70ClN3O25S5-4
• Molecular Weight: 1441.01 g/mol
• Exact Mass: 1439.26
• IUPAC Name: 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: COCCOCCOCCOCCOCCOCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCC(=O)ON4C(=O)CCC4=O)c4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5c4C3(C)C)=C2Cl)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C61H74ClN3O25S5/c1-60(2)52(63(22-6-10-56(68)90-65-54(66)19-20-55(65)67)48-15-13-44-46(57(48)60)36-42(92(72,73)74)38-50(44)94(78,79)80)17-11-40-8-5-9-41(59(40)62)12-18-53-61(3,21-7-35-91(69,70)71)58-47-37-43(93(75,76)77)39-51(95(81,82)83)45(47)14-16-49(58)64(53)23-24-85-27-28-87-31-32-89-34-33-88-30-29-86-26-25-84-4/h11-18,36-39H,5-10,19-35H2,1-4H3,(H4-,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83)/p-4
• InChIKey: ONNAWCITIQUUFL-UHFFFAOYSA-J
• XLogP: 5.25
• TPSA: 411.31 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.01
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The IUPAC name of 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 148798259) is 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

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

The canonical SMILES for 2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is COCCOCCOCCOCCOCCOCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCC(=O)ON4C(=O)CCC4=O)c4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5c4C3(C)C)=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]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The InChIKey is ONNAWCITIQUUFL-UHFFFAOYSA-J. The full InChI is InChI=1S/C61H74ClN3O25S5/c1-60(2)52(63(22-6-10-56(68)90-65-54(66)19-20-55(65)67)48-15-13-44-46(57(48)60)36-42(92(72,73)74)38-50(44)94(78,79)80)17-11-40-8-5-9-41(59(40)62)12-18-53-61(3,21-7-35-91(69,70)71)58-47-37-43(93(75,76)77)39-51(95(81,82)83)45(47)14-16-49(58)64(53)23-24-85-27-28-87-31-32-89-34-33-88-30-29-86-26-25-84-4/h11-18,36-39H,5-10,19-35H2,1-4H3,(H4-,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83)/p-4.

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

2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1441.01 g/mol, XLogP of 5.25, 34 rotatable bonds, 0 hydrogen bond donors, and 26 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]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 148798259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).