[(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium

C47H58N3O10S3+ — CID 143373381

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

[(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium (PubChem CID 143373381) has the molecular formula C47H58N3O10S3+ and a molecular weight of 921.19 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium.

Molecular Properties

• Compound Name: [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium
• PubChem CID: 143373381
• Molecular Formula: C47H58N3O10S3+
• Molecular Weight: 921.19 g/mol
• Exact Mass: 920.33
• IUPAC Name: [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium
• SMILES: CCOC(=O)c1ccc([N+](=C2/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C47H57N3O10S3/c1-7-60-45(51)36-22-26-37(27-23-36)50(61(6,52)53)44-34(24-28-42-46(2,3)38-16-8-10-18-40(38)48(42)30-12-14-32-62(54,55)56)20-21-35(44)25-29-43-47(4,5)39-17-9-11-19-41(39)49(43)31-13-15-33-63(57,58)59/h8-11,16-19,22-29H,7,12-15,20-21,30-33H2,1-6H3,(H-,54,55,56,57,58,59)/p+1
• InChIKey: ASBUIBGYUWFVOB-UHFFFAOYSA-O
• XLogP: 8.25
• TPSA: 178.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.19
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium?

The IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium (CID 143373381) is [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium.

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

The canonical SMILES for [(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium is CCOC(=O)c1ccc([N+](=C2/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)S(C)(=O)=O)cc1.

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

The InChIKey is ASBUIBGYUWFVOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H57N3O10S3/c1-7-60-45(51)36-22-26-37(27-23-36)50(61(6,52)53)44-34(24-28-42-46(2,3)38-16-8-10-18-40(38)48(42)30-12-14-32-62(54,55)56)20-21-35(44)25-29-43-47(4,5)39-17-9-11-19-41(39)49(43)31-13-15-33-63(57,58)59/h8-11,16-19,22-29H,7,12-15,20-21,30-33H2,1-6H3,(H-,54,55,56,57,58,59)/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]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium?

[(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium has a molecular weight of 921.19 g/mol, XLogP of 8.25, 16 rotatable bonds, 2 hydrogen bond donors, and 10 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]-(4-ethoxycarbonylphenyl)-methylsulfonylazanium is sourced from PubChem (CID 143373381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).