(2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid

C40H49N4O6S+ — CID 10417388

About (2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid

(2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid (PubChem CID 10417388) has the molecular formula C40H49N4O6S+ and a molecular weight of 713.92 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid
• PubChem CID: 10417388
• Molecular Formula: C40H49N4O6S+
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.34
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid
• SMILES: CCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C40H48N4O6S/c1-6-25-42-33-21-20-29(51(48,49)50)28-31(33)40(4,5)35(42)18-10-7-9-17-34-39(2,3)30-15-12-13-16-32(30)43(34)26-14-8-11-19-36(45)41-24-27-44-37(46)22-23-38(44)47/h7,9-10,12-13,15-18,20-23,28H,6,8,11,14,19,24-27H2,1-5H3,(H-,41,45,48,49,50)/p+1
• InChIKey: QYKMFEOVRSVDFT-UHFFFAOYSA-O
• XLogP: 6.12
• TPSA: 127.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid (CID 10417388) is (2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid is CCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=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-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid?

The InChIKey is QYKMFEOVRSVDFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H48N4O6S/c1-6-25-42-33-21-20-29(51(48,49)50)28-31(33)40(4,5)35(42)18-10-7-9-17-34-39(2,3)30-15-12-13-16-32(30)43(34)26-14-8-11-19-36(45)41-24-27-44-37(46)22-23-38(44)47/h7,9-10,12-13,15-18,20-23,28H,6,8,11,14,19,24-27H2,1-5H3,(H-,41,45,48,49,50)/p+1.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid?

(2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid has a molecular weight of 713.92 g/mol, XLogP of 6.12, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid is sourced from PubChem (CID 10417388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).