2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid

C44H51BrN3O8S+ — CID 72626689

About 2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid

2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid (PubChem CID 72626689) has the molecular formula C44H51BrN3O8S+ and a molecular weight of 861.88 g/mol. Its IUPAC name is 2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid
• PubChem CID: 72626689
• Molecular Formula: C44H51BrN3O8S+
• Molecular Weight: 861.88 g/mol
• Exact Mass: 860.26
• IUPAC Name: 2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid
• SMILES: CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCSOOO)c3ccc4ccccc4c3C2(C)C)N(CCCCC(=O)NC(CC(=O)O)C(=O)O)c2cc(Br)ccc21
• InChI: InChI=1S/C44H50BrN3O8S/c1-43(2)33-23-22-31(45)28-36(33)48(25-13-12-20-39(49)46-34(42(52)53)29-40(50)51)37(43)18-8-6-5-7-9-19-38-44(3,4)41-32-17-11-10-16-30(32)21-24-35(41)47(38)26-14-15-27-57-56-55-54/h5-11,16-19,21-24,28,34H,12-15,20,25-27,29H2,1-4H3,(H3-,46,49,50,51,52,53,54)/p+1
• InChIKey: WLKYJEIIJCXFKL-UHFFFAOYSA-O
• XLogP: 9.39
• TPSA: 148.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.88
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid?

The IUPAC name of 2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid (CID 72626689) is 2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid.

What is the SMILES notation for 2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid?

The canonical SMILES for 2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCSOOO)c3ccc4ccccc4c3C2(C)C)N(CCCCC(=O)NC(CC(=O)O)C(=O)O)c2cc(Br)ccc21.

What is the InChIKey of 2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid?

The InChIKey is WLKYJEIIJCXFKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H50BrN3O8S/c1-43(2)33-23-22-31(45)28-36(33)48(25-13-12-20-39(49)46-34(42(52)53)29-40(50)51)37(43)18-8-6-5-7-9-19-38-44(3,4)41-32-17-11-10-16-30(32)21-24-35(41)47(38)26-14-15-27-57-56-55-54/h5-11,16-19,21-24,28,34H,12-15,20,25-27,29H2,1-4H3,(H3-,46,49,50,51,52,53,54)/p+1.

What are the key properties of 2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid?

2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid has a molecular weight of 861.88 g/mol, XLogP of 9.39, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid is sourced from PubChem (CID 72626689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).