[(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

C50H56Br2N3O3S+ — CID 58332597

About [(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

[(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 58332597) has the molecular formula C50H56Br2N3O3S+ and a molecular weight of 938.89 g/mol. Its IUPAC name is [(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

• Compound Name: [(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
• PubChem CID: 58332597
• Molecular Formula: C50H56Br2N3O3S+
• Molecular Weight: 938.89 g/mol
• Exact Mass: 936.24
• IUPAC Name: [(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
• SMILES: CCCCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccc(Br)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(Br)ccc21
• InChI: InChI=1S/C50H55Br2N3O3S/c1-6-7-14-31-53-44-27-25-38(51)34-42(44)49(2,3)46(53)29-23-36-21-22-37(48(36)55(40-17-10-8-11-18-40)41-19-12-9-13-20-41)24-30-47-50(4,5)43-35-39(52)26-28-45(43)54(47)32-15-16-33-59(56,57)58/h8-13,17-20,23-30,34-35H,6-7,14-16,21-22,31-33H2,1-5H3/p+1
• InChIKey: XKOOPNLIKFKNIC-UHFFFAOYSA-O
• XLogP: 13.36
• TPSA: 63.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.89
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?

The IUPAC name of [(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (CID 58332597) is [(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

What is the SMILES notation for [(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?

The canonical SMILES for [(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is CCCCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccc(Br)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(Br)ccc21.

What is the InChIKey of [(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?

The InChIKey is XKOOPNLIKFKNIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H55Br2N3O3S/c1-6-7-14-31-53-44-27-25-38(51)34-42(44)49(2,3)46(53)29-23-36-21-22-37(48(36)55(40-17-10-8-11-18-40)41-19-12-9-13-20-41)24-30-47-50(4,5)43-35-39(52)26-28-45(43)54(47)32-15-16-33-59(56,57)58/h8-13,17-20,23-30,34-35H,6-7,14-16,21-22,31-33H2,1-5H3/p+1.

What are the key properties of [(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?

[(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 938.89 g/mol, XLogP of 13.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 58332597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).