2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

C47H47N3O20S5-4 — CID 154407909

About 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 154407909) has the molecular formula C47H47N3O20S5-4 and a molecular weight of 1134.23 g/mol. Its IUPAC name is 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 154407909
• Molecular Formula: C47H47N3O20S5-4
• Molecular Weight: 1134.23 g/mol
• Exact Mass: 1133.14
• IUPAC Name: 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: COCCN1C(=CC=C(C)C=CC2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C47H51N3O20S5/c1-28(10-16-40-47(4,19-7-23-71(54,55)56)45-34-25-30(73(60,61)62)27-38(75(66,67)68)32(34)12-14-36(45)49(40)21-22-69-5)9-15-39-46(2,3)44-33-24-29(72(57,58)59)26-37(74(63,64)65)31(33)11-13-35(44)48(39)20-6-8-43(53)70-50-41(51)17-18-42(50)52/h9-16,24-27H,6-8,17-23H2,1-5H3,(H4-,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p-4
• InChIKey: JXZOHPOCPOEBBA-UHFFFAOYSA-J
• XLogP: 3.51
• TPSA: 365.16 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.23
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The IUPAC name of 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 154407909) is 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

What is the SMILES notation for 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The canonical SMILES for 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is COCCN1C(=CC=C(C)C=CC2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

What is the InChIKey of 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The InChIKey is JXZOHPOCPOEBBA-UHFFFAOYSA-J. The full InChI is InChI=1S/C47H51N3O20S5/c1-28(10-16-40-47(4,19-7-23-71(54,55)56)45-34-25-30(73(60,61)62)27-38(75(66,67)68)32(34)12-14-36(45)49(40)21-22-69-5)9-15-39-46(2,3)44-33-24-29(72(57,58)59)26-37(74(63,64)65)31(33)11-13-35(44)48(39)20-6-8-43(53)70-50-41(51)17-18-42(50)52/h9-16,24-27H,6-8,17-23H2,1-5H3,(H4-,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p-4.

What are the key properties of 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1134.23 g/mol, XLogP of 3.51, 19 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 154407909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).