4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

C54H64N3O11S2+ — CID 160587647

About 4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (PubChem CID 160587647) has the molecular formula C54H64N3O11S2+ and a molecular weight of 995.25 g/mol. Its IUPAC name is 4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• PubChem CID: 160587647
• Molecular Formula: C54H64N3O11S2+
• Molecular Weight: 995.25 g/mol
• Exact Mass: 994.40
• IUPAC Name: 4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• SMILES: CC1CC(=O)N(OC(=O)CCCCCOc2ccc3ccc4c(c3c2)C(C)(C)C(C=CC=CC=CC=C2N(CCCCS(=O)(=O)O)c3ccc5ccccc5c3C2(C)C)=[N+]4CCCCS(=O)(=O)O)C1=O
• InChI: InChI=1S/C54H63N3O11S2/c1-38-36-48(58)57(52(38)60)68-49(59)24-12-9-17-33-67-41-28-25-40-27-30-45-51(43(40)37-41)54(4,5)47(56(45)32-16-19-35-70(64,65)66)23-11-8-6-7-10-22-46-53(2,3)50-42-21-14-13-20-39(42)26-29-44(50)55(46)31-15-18-34-69(61,62)63/h6-8,10-11,13-14,20-23,25-30,37-38H,9,12,15-19,24,31-36H2,1-5H3,(H-,61,62,63,64,65,66)/p+1
• InChIKey: NOPKZLCZYTTWJE-UHFFFAOYSA-O
• XLogP: 9.85
• TPSA: 187.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.25
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (CID 160587647) is 4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is CC1CC(=O)N(OC(=O)CCCCCOc2ccc3ccc4c(c3c2)C(C)(C)C(C=CC=CC=CC=C2N(CCCCS(=O)(=O)O)c3ccc5ccccc5c3C2(C)C)=[N+]4CCCCS(=O)(=O)O)C1=O.

What is the InChIKey of 4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The InChIKey is NOPKZLCZYTTWJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H63N3O11S2/c1-38-36-48(58)57(52(38)60)68-49(59)24-12-9-17-33-67-41-28-25-40-27-30-45-51(43(40)37-41)54(4,5)47(56(45)32-16-19-35-70(64,65)66)23-11-8-6-7-10-22-46-53(2,3)50-42-21-14-13-20-39(42)26-29-44(50)55(46)31-15-18-34-69(61,62)63/h6-8,10-11,13-14,20-23,25-30,37-38H,9,12,15-19,24,31-36H2,1-5H3,(H-,61,62,63,64,65,66)/p+1.

What are the key properties of 4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid has a molecular weight of 995.25 g/mol, XLogP of 9.85, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 160587647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).