benzenesulfonyl-[(2E)-2-[(2E)-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

C44H54N3O8S3+ — CID 159502318

About benzenesulfonyl-[(2E)-2-[(2E)-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

benzenesulfonyl-[(2E)-2-[(2E)-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 159502318) has the molecular formula C44H54N3O8S3+ and a molecular weight of 849.13 g/mol. Its IUPAC name is benzenesulfonyl-[(2E)-2-[(2E)-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: benzenesulfonyl-[(2E)-2-[(2E)-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: 159502318
• Molecular Formula: C44H54N3O8S3+
• Molecular Weight: 849.13 g/mol
• Exact Mass: 848.31
• IUPAC Name: benzenesulfonyl-[(2E)-2-[(2E)-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)CC/C1=C\C=C1\N(CCCCS(=O)(=O)O)c2ccccc2C1(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C44H53N3O8S3/c1-43(2)36-19-9-11-21-38(36)46(29-13-15-31-56-55-54-48)40(43)27-25-33-23-24-34(42(33)45(5)58(52,53)35-17-7-6-8-18-35)26-28-41-44(3,4)37-20-10-12-22-39(37)47(41)30-14-16-32-57(49,50)51/h6-12,17-22,25-28H,13-16,23-24,29-32H2,1-5H3,(H-,48,49,50,51)/p+1
• InChIKey: ANZJEEUCLSUMBC-UHFFFAOYSA-O
• XLogP: 8.99
• TPSA: 136.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.13
LogP ≤ 5	8.99
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 benzenesulfonyl-[(2E)-2-[(2E)-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 benzenesulfonyl-[(2E)-2-[(2E)-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 159502318) is benzenesulfonyl-[(2E)-2-[(2E)-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 benzenesulfonyl-[(2E)-2-[(2E)-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 benzenesulfonyl-[(2E)-2-[(2E)-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)CC/C1=C\C=C1\N(CCCCS(=O)(=O)O)c2ccccc2C1(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of benzenesulfonyl-[(2E)-2-[(2E)-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 ANZJEEUCLSUMBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H53N3O8S3/c1-43(2)36-19-9-11-21-38(36)46(29-13-15-31-56-55-54-48)40(43)27-25-33-23-24-34(42(33)45(5)58(52,53)35-17-7-6-8-18-35)26-28-41-44(3,4)37-20-10-12-22-39(37)47(41)30-14-16-32-57(49,50)51/h6-12,17-22,25-28H,13-16,23-24,29-32H2,1-5H3,(H-,48,49,50,51)/p+1.

What are the key properties of benzenesulfonyl-[(2E)-2-[(2E)-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?

benzenesulfonyl-[(2E)-2-[(2E)-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 849.13 g/mol, XLogP of 8.99, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonyl-[(2E)-2-[(2E)-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 159502318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).