benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium

C45H56N3O8S3+ — CID 72538686

About benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium

benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium (PubChem CID 72538686) has the molecular formula C45H56N3O8S3+ and a molecular weight of 863.16 g/mol. Its IUPAC name is benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium.

Molecular Properties

• Compound Name: benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium
• PubChem CID: 72538686
• Molecular Formula: C45H56N3O8S3+
• Molecular Weight: 863.16 g/mol
• Exact Mass: 862.32
• IUPAC Name: benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium
• SMILES: C[N+](=C1C(=CC=C2N(CCCCSOOO)c3ccccc3C2(C)C)CCC1=CC=C1N(CCCCS(=O)(=O)O)c2ccccc2C1(C)C)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C45H55N3O8S3/c1-44(2)37-19-9-11-21-39(37)47(29-13-15-31-57-56-55-49)41(44)27-25-35-23-24-36(43(35)46(5)58(50,51)33-34-17-7-6-8-18-34)26-28-42-45(3,4)38-20-10-12-22-40(38)48(42)30-14-16-32-59(52,53)54/h6-12,17-22,25-28H,13-16,23-24,29-33H2,1-5H3,(H-,49,52,53,54)/p+1
• InChIKey: LKECPRUUTBYJKX-UHFFFAOYSA-O
• XLogP: 9.13
• TPSA: 136.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.16
LogP ≤ 5	9.13
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium?

The IUPAC name of benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium (CID 72538686) is benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium.

What is the SMILES notation for benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium?

The canonical SMILES for benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium is C[N+](=C1C(=CC=C2N(CCCCSOOO)c3ccccc3C2(C)C)CCC1=CC=C1N(CCCCS(=O)(=O)O)c2ccccc2C1(C)C)S(=O)(=O)Cc1ccccc1.

What is the InChIKey of benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium?

The InChIKey is LKECPRUUTBYJKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H55N3O8S3/c1-44(2)37-19-9-11-21-39(37)47(29-13-15-31-57-56-55-49)41(44)27-25-35-23-24-36(43(35)46(5)58(50,51)33-34-17-7-6-8-18-34)26-28-42-45(3,4)38-20-10-12-22-40(38)48(42)30-14-16-32-59(52,53)54/h6-12,17-22,25-28H,13-16,23-24,29-33H2,1-5H3,(H-,49,52,53,54)/p+1.

What are the key properties of benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium?

benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium has a molecular weight of 863.16 g/mol, XLogP of 9.13, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzylsulfonyl-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium is sourced from PubChem (CID 72538686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).