(2E)-2-[(E)-3-[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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

C48H55N4O19S5+ — CID 89412485

About (2E)-2-[(E)-3-[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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 89412485) has the molecular formula C48H55N4O19S5+ and a molecular weight of 1152.31 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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: 89412485
• Molecular Formula: C48H55N4O19S5+
• Molecular Weight: 1152.31 g/mol
• Exact Mass: 1151.21
• IUPAC Name: (2E)-2-[(E)-3-[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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+](CCCCCC(=O)NCCN3C(=O)C=CC3=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/C48H54N4O19S5/c1-47(2)40(10-8-11-41-48(3,19-9-25-72(56,57)58)46-35-27-31(74(62,63)64)29-39(76(68,69)70)33(35)14-16-37(46)51(41)23-24-71-4)50(21-7-5-6-12-42(53)49-20-22-52-43(54)17-18-44(52)55)36-15-13-32-34(45(36)47)26-30(73(59,60)61)28-38(32)75(65,66)67/h8,10-11,13-18,26-29H,5-7,9,12,19-25H2,1-4H3,(H5-,49,53,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70)/p+1
• InChIKey: FZLOTEOATOQFFJ-UHFFFAOYSA-O
• XLogP: 4.49
• TPSA: 353.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.31
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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 89412485) is (2E)-2-[(E)-3-[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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+](CCCCCC(=O)NCCN3C(=O)C=CC3=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-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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 FZLOTEOATOQFFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H54N4O19S5/c1-47(2)40(10-8-11-41-48(3,19-9-25-72(56,57)58)46-35-27-31(74(62,63)64)29-39(76(68,69)70)33(35)14-16-37(46)51(41)23-24-71-4)50(21-7-5-6-12-42(53)49-20-22-52-43(54)17-18-44(52)55)36-15-13-32-34(45(36)47)26-30(73(59,60)61)28-38(32)75(65,66)67/h8,10-11,13-18,26-29H,5-7,9,12,19-25H2,1-4H3,(H5-,49,53,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70)/p+1.

What are the key properties of (2E)-2-[(E)-3-[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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 1152.31 g/mol, XLogP of 4.49, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-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 89412485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).