2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

C47H49N3O20S5-4 — CID 160975316

About 2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 160975316) has the molecular formula C47H49N3O20S5-4 and a molecular weight of 1136.24 g/mol. Its IUPAC name is 2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: 2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 160975316
• Molecular Formula: C47H49N3O20S5-4
• Molecular Weight: 1136.24 g/mol
• Exact Mass: 1135.15
• IUPAC Name: 2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: CCN1C(=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C47H53N3O20S5/c1-5-48-35-16-14-31-33(25-29(72(57,58)59)27-37(31)74(63,64)65)44(35)46(2,20-10-24-71(54,55)56)39(48)11-9-12-40-47(3,21-23-69-4)45-34-26-30(73(60,61)62)28-38(75(66,67)68)32(34)15-17-36(45)49(40)22-8-6-7-13-43(53)70-50-41(51)18-19-42(50)52/h9,11-12,14-17,25-28H,5-8,10,13,18-24H2,1-4H3,(H4-,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p-4
• InChIKey: SYUCZFDHBGVHDQ-UHFFFAOYSA-J
• XLogP: 3.73
• TPSA: 365.16 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.24
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The IUPAC name of 2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 160975316) is 2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

What is the SMILES notation for 2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The canonical SMILES for 2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is CCN1C(=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

What is the InChIKey of 2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The InChIKey is SYUCZFDHBGVHDQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C47H53N3O20S5/c1-5-48-35-16-14-31-33(25-29(72(57,58)59)27-37(31)74(63,64)65)44(35)46(2,20-10-24-71(54,55)56)39(48)11-9-12-40-47(3,21-23-69-4)45-34-26-30(73(60,61)62)28-38(75(66,67)68)32(34)15-17-36(45)49(40)22-8-6-7-13-43(53)70-50-41(51)18-19-42(50)52/h9,11-12,14-17,25-28H,5-8,10,13,18-24H2,1-4H3,(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-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1136.24 g/mol, XLogP of 3.73, 21 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 160975316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).