4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

C54H59Br2N3O5S2 — CID 58332459

About 4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (PubChem CID 58332459) has the molecular formula C54H59Br2N3O5S2 and a molecular weight of 1054.02 g/mol. Its IUPAC name is 4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
• PubChem CID: 58332459
• Molecular Formula: C54H59Br2N3O5S2
• Molecular Weight: 1054.02 g/mol
• Exact Mass: 1051.23
• IUPAC Name: 4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
• SMILES: CCCCCN1/C(=C/C=C2\CCC(=C\C=C3\N(CCCCS(=O)(=O)[O-])c4ccc5cc(Br)ccc5c4C3(C)C)/C2=[N+](/C)S(=O)(=O)c2ccc(C)cc2)C(C)(C)c2c1ccc1cc(Br)ccc21
• InChI: InChI=1S/C54H59Br2N3O5S2/c1-8-9-10-31-58-46-27-17-39-34-41(55)21-25-44(39)50(46)53(3,4)48(58)29-19-37-15-16-38(52(37)57(7)66(63,64)43-23-13-36(2)14-24-43)20-30-49-54(5,6)51-45-26-22-42(56)35-40(45)18-28-47(51)59(49)32-11-12-33-65(60,61)62/h13-14,17-30,34-35H,8-12,15-16,31-33H2,1-7H3
• InChIKey: VWMFEKASAOTUPO-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 100.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.02
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (CID 58332459) is 4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is CCCCCN1/C(=C/C=C2\CCC(=C\C=C3\N(CCCCS(=O)(=O)[O-])c4ccc5cc(Br)ccc5c4C3(C)C)/C2=[N+](/C)S(=O)(=O)c2ccc(C)cc2)C(C)(C)c2c1ccc1cc(Br)ccc21.

What is the InChIKey of 4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

The InChIKey is VWMFEKASAOTUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59Br2N3O5S2/c1-8-9-10-31-58-46-27-17-39-34-41(55)21-25-44(39)50(46)53(3,4)48(58)29-19-37-15-16-38(52(37)57(7)66(63,64)43-23-13-36(2)14-24-43)20-30-49-54(5,6)51-45-26-22-42(56)35-40(45)18-28-47(51)59(49)32-11-12-33-65(60,61)62/h13-14,17-30,34-35H,8-12,15-16,31-33H2,1-7H3.

What are the key properties of 4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate has a molecular weight of 1054.02 g/mol, XLogP of 13.12, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 58332459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).