4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

C53H68N3O4S+ — CID 157246099

About 4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]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-3-[6-(octylamino)-6-oxohexyl]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 157246099) has the molecular formula C53H68N3O4S+ and a molecular weight of 843.21 g/mol. Its IUPAC name is 4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]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-3-[6-(octylamino)-6-oxohexyl]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: 157246099
• Molecular Formula: C53H68N3O4S+
• Molecular Weight: 843.21 g/mol
• Exact Mass: 842.49
• IUPAC Name: 4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• SMILES: CCCCCCCCNC(=O)CCCCC[N+]1=C(C=CC=CC=CC=C2N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C53H67N3O4S/c1-6-7-8-9-13-22-37-54-49(57)32-17-14-23-38-55-45-35-33-41-26-18-20-28-43(41)50(45)52(2,3)47(55)30-15-11-10-12-16-31-48-53(4,5)51-44-29-21-19-27-42(44)34-36-46(51)56(48)39-24-25-40-61(58,59)60/h10-12,15-16,18-21,26-31,33-36H,6-9,13-14,17,22-25,32,37-40H2,1-5H3,(H-,54,57,58,59,60)/p+1
• InChIKey: NATLALJKQLVLHG-UHFFFAOYSA-O
• XLogP: 12.42
• TPSA: 89.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.21
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-3-[6-(octylamino)-6-oxohexyl]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-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (CID 157246099) is 4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]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-3-[6-(octylamino)-6-oxohexyl]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-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is CCCCCCCCNC(=O)CCCCC[N+]1=C(C=CC=CC=CC=C2N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]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 NATLALJKQLVLHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H67N3O4S/c1-6-7-8-9-13-22-37-54-49(57)32-17-14-23-38-55-45-35-33-41-26-18-20-28-43(41)50(45)52(2,3)47(55)30-15-11-10-12-16-31-48-53(4,5)51-44-29-21-19-27-42(44)34-36-46(51)56(48)39-24-25-40-61(58,59)60/h10-12,15-16,18-21,26-31,33-36H,6-9,13-14,17,22-25,32,37-40H2,1-5H3,(H-,54,57,58,59,60)/p+1.

What are the key properties of 4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]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-3-[6-(octylamino)-6-oxohexyl]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 843.21 g/mol, XLogP of 12.42, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]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 157246099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).