(2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

C36H42N4O6S — CID 10055120

About (2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

(2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (PubChem CID 10055120) has the molecular formula C36H42N4O6S and a molecular weight of 658.82 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• PubChem CID: 10055120
• Molecular Formula: C36H42N4O6S
• Molecular Weight: 658.82 g/mol
• Exact Mass: 658.28
• IUPAC Name: (2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C36H42N4O6S/c1-6-38-29-18-17-25(47(44,45)46)24-27(29)36(4,5)30(38)14-11-15-31-35(2,3)26-12-7-8-13-28(26)39(31)22-10-9-16-32(41)37-21-23-40-33(42)19-20-34(40)43/h7-8,11-15,17-20,24H,6,9-10,16,21-23H2,1-5H3,(H-,37,41,44,45,46)
• InChIKey: COPPQZKVYJLZFK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.82
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (CID 10055120) is (2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is CCN1/C(=C/C=C/C2=[N+](CCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The InChIKey is COPPQZKVYJLZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O6S/c1-6-38-29-18-17-25(47(44,45)46)24-27(29)36(4,5)30(38)14-11-15-31-35(2,3)26-12-7-8-13-28(26)39(31)22-10-9-16-32(41)37-21-23-40-33(42)19-20-34(40)43/h7-8,11-15,17-20,24H,6,9-10,16,21-23H2,1-5H3,(H-,37,41,44,45,46).

What are the key properties of (2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate has a molecular weight of 658.82 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 10055120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).