(2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

C45H50N3O21S5+ — CID 89412481

About (2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

(2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 89412481) has the molecular formula C45H50N3O21S5+ and a molecular weight of 1129.23 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 89412481
• Molecular Formula: C45H50N3O21S5+
• Molecular Weight: 1129.23 g/mol
• Exact Mass: 1128.15
• IUPAC Name: (2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• SMILES: COCCN1/C(=C/C=C/C2=[N+](CCOCCC(=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/C45H49N3O21S5/c1-44(2)37(46(18-21-68-19-15-41(51)69-48-39(49)13-14-40(48)50)33-11-9-29-31(42(33)44)23-27(71(55,56)57)25-35(29)73(61,62)63)7-5-8-38-45(3,16-6-22-70(52,53)54)43-32-24-28(72(58,59)60)26-36(74(64,65)66)30(32)10-12-34(43)47(38)17-20-67-4/h5,7-12,23-26H,6,13-22H2,1-4H3,(H4-,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66)/p+1
• InChIKey: GRSLCGZJECSSBZ-UHFFFAOYSA-O
• XLogP: 3.90
• TPSA: 360.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.23
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 (2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (CID 89412481) is (2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for (2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is COCCN1/C(=C/C=C/C2=[N+](CCOCCC(=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 (2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The InChIKey is GRSLCGZJECSSBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H49N3O21S5/c1-44(2)37(46(18-21-68-19-15-41(51)69-48-39(49)13-14-40(48)50)33-11-9-29-31(42(33)44)23-27(71(55,56)57)25-35(29)73(61,62)63)7-5-8-38-45(3,16-6-22-70(52,53)54)43-32-24-28(72(58,59)60)26-36(74(64,65)66)30(32)10-12-34(43)47(38)17-20-67-4/h5,7-12,23-26H,6,13-22H2,1-4H3,(H4-,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66)/p+1.

What are the key properties of (2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

(2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1129.23 g/mol, XLogP of 3.90, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 89412481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).