[(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium

C47H60N3O7S3+ — CID 143373418

About [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium

[(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium (PubChem CID 143373418) has the molecular formula C47H60N3O7S3+ and a molecular weight of 875.21 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium.

Molecular Properties

• Compound Name: [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium
• PubChem CID: 143373418
• Molecular Formula: C47H60N3O7S3+
• Molecular Weight: 875.21 g/mol
• Exact Mass: 874.36
• IUPAC Name: [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium
• SMILES: CC1(C)/C(=C\C=C2/CC/C(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)S(=O)C(C)(C)C)N(CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C47H59N3O7S3/c1-45(2,3)58(51)50(37-19-9-8-10-20-37)44-35(27-29-42-46(4,5)38-21-11-13-23-40(38)48(42)31-15-17-33-59(52,53)54)25-26-36(44)28-30-43-47(6,7)39-22-12-14-24-41(39)49(43)32-16-18-34-60(55,56)57/h8-14,19-24,27-30H,15-18,25-26,31-34H2,1-7H3,(H-,52,53,54,55,56,57)/p+1
• InChIKey: KGTODPNZQYGMRH-UHFFFAOYSA-O
• XLogP: 9.58
• TPSA: 135.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.21
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
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 [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium?

The IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium (CID 143373418) is [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium.

What is the SMILES notation for [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium?

The canonical SMILES for [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium is CC1(C)/C(=C\C=C2/CC/C(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)S(=O)C(C)(C)C)N(CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium?

The InChIKey is KGTODPNZQYGMRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H59N3O7S3/c1-45(2,3)58(51)50(37-19-9-8-10-20-37)44-35(27-29-42-46(4,5)38-21-11-13-23-40(38)48(42)31-15-17-33-59(52,53)54)25-26-36(44)28-30-43-47(6,7)39-22-12-14-24-41(39)49(43)32-16-18-34-60(55,56)57/h8-14,19-24,27-30H,15-18,25-26,31-34H2,1-7H3,(H-,52,53,54,55,56,57)/p+1.

What are the key properties of [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium?

[(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium has a molecular weight of 875.21 g/mol, XLogP of 9.58, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium is sourced from PubChem (CID 143373418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).