(2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C38H47N4O6S+ — CID 10259074

About (2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

(2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 10259074) has the molecular formula C38H47N4O6S+ and a molecular weight of 687.88 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 10259074
• Molecular Formula: C38H47N4O6S+
• Molecular Weight: 687.88 g/mol
• Exact Mass: 687.32
• IUPAC Name: (2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C38H46N4O6S/c1-6-40-31-20-19-27(49(46,47)48)26-29(31)38(4,5)32(40)16-12-17-33-37(2,3)28-14-9-10-15-30(28)41(33)24-11-7-8-18-34(43)39-23-13-25-42-35(44)21-22-36(42)45/h9-10,12,14-17,19-22,26H,6-8,11,13,18,23-25H2,1-5H3,(H-,39,43,46,47,48)/p+1
• InChIKey: CBEPIBCXDUBBDV-UHFFFAOYSA-O
• XLogP: 5.56
• TPSA: 127.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.88
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 10259074) is (2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCN3C(=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-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is CBEPIBCXDUBBDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H46N4O6S/c1-6-40-31-20-19-27(49(46,47)48)26-29(31)38(4,5)32(40)16-12-17-33-37(2,3)28-14-9-10-15-30(28)41(33)24-11-7-8-18-34(43)39-23-13-25-42-35(44)21-22-36(42)45/h9-10,12,14-17,19-22,26H,6-8,11,13,18,23-25H2,1-5H3,(H-,39,43,46,47,48)/p+1.

What are the key properties of (2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

(2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 687.88 g/mol, XLogP of 5.56, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 10259074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).