3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

C44H56N5O8S2+ — CID 140812249

About 3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 140812249) has the molecular formula C44H56N5O8S2+ and a molecular weight of 847.09 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 140812249
• Molecular Formula: C44H56N5O8S2+
• Molecular Weight: 847.09 g/mol
• Exact Mass: 846.36
• IUPAC Name: 3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)N(C)CCCC(=O)NCCN3C(=O)C=CC3=O)ccc21
• InChI: InChI=1S/C44H55N5O8S2/c1-7-27-47-37-23-22-33(59(56,57)46(6)28-15-21-40(50)45-26-30-49-41(51)24-25-42(49)52)32-35(37)44(4,5)39(47)20-12-10-8-9-11-19-38-43(2,3)34-17-13-14-18-36(34)48(38)29-16-31-58(53,54)55/h8-14,17-20,22-25,32H,7,15-16,21,26-31H2,1-6H3,(H-,45,50,53,54,55)/p+1
• InChIKey: BPSGEGOFDYZYLL-UHFFFAOYSA-O
• XLogP: 5.54
• TPSA: 164.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.09
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (CID 140812249) is 3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is CCCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)N(C)CCCC(=O)NCCN3C(=O)C=CC3=O)ccc21.

What is the InChIKey of 3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is BPSGEGOFDYZYLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H55N5O8S2/c1-7-27-47-37-23-22-33(59(56,57)46(6)28-15-21-40(50)45-26-30-49-41(51)24-25-42(49)52)32-35(37)44(4,5)39(47)20-12-10-8-9-11-19-38-43(2,3)34-17-13-14-18-36(34)48(38)29-16-31-58(53,54)55/h8-14,17-20,22-25,32H,7,15-16,21,26-31H2,1-6H3,(H-,45,50,53,54,55)/p+1.

What are the key properties of 3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 847.09 g/mol, XLogP of 5.54, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 140812249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).