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

C50H53N3O21S5-4 — CID 140616121

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

(2E)-2-[(2E,4E)-5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 140616121) has the molecular formula C50H53N3O21S5-4 and a molecular weight of 1192.31 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 140616121
• Molecular Formula: C50H53N3O21S5-4
• Molecular Weight: 1192.31 g/mol
• Exact Mass: 1191.18
• IUPAC Name: (2E)-2-[(2E,4E)-5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: CCN1/C(=C/C=C(C)/C=C/C2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOCCOC)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C50H57N3O21S5/c1-6-51-38-14-12-34-36(27-32(76(60,61)62)29-40(34)78(66,67)68)47(38)49(3,20-8-26-75(57,58)59)42(51)16-10-31(2)11-17-43-50(4,21-23-73-25-24-72-5)48-37-28-33(77(63,64)65)30-41(79(69,70)71)35(37)13-15-39(48)52(43)22-7-9-46(56)74-53-44(54)18-19-45(53)55/h10-17,27-30H,6-9,18-26H2,1-5H3,(H4-,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71)/p-4
• InChIKey: NKCYXDALPIBGLS-UHFFFAOYSA-J
• XLogP: 3.92
• TPSA: 374.39 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.31
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2E)-2-[(2E,4E)-5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The IUPAC name of (2E)-2-[(2E,4E)-5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 140616121) is (2E)-2-[(2E,4E)-5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

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

The canonical SMILES for (2E)-2-[(2E,4E)-5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is CCN1/C(=C/C=C(C)/C=C/C2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOCCOC)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

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

The InChIKey is NKCYXDALPIBGLS-UHFFFAOYSA-J. The full InChI is InChI=1S/C50H57N3O21S5/c1-6-51-38-14-12-34-36(27-32(76(60,61)62)29-40(34)78(66,67)68)47(38)49(3,20-8-26-75(57,58)59)42(51)16-10-31(2)11-17-43-50(4,21-23-73-25-24-72-5)48-37-28-33(77(63,64)65)30-41(79(69,70)71)35(37)13-15-39(48)52(43)22-7-9-46(56)74-53-44(54)18-19-45(53)55/h10-17,27-30H,6-9,18-26H2,1-5H3,(H4-,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71)/p-4.

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

(2E)-2-[(2E,4E)-5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1192.31 g/mol, XLogP of 3.92, 23 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 140616121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).