(4-chlorophenyl)sulfonyl-[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

C44H53ClN3O8S3+ — CID 72538576

About (4-chlorophenyl)sulfonyl-[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

(4-chlorophenyl)sulfonyl-[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 72538576) has the molecular formula C44H53ClN3O8S3+ and a molecular weight of 883.57 g/mol. Its IUPAC name is (4-chlorophenyl)sulfonyl-[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: (4-chlorophenyl)sulfonyl-[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: 72538576
• Molecular Formula: C44H53ClN3O8S3+
• Molecular Weight: 883.57 g/mol
• Exact Mass: 882.27
• IUPAC Name: (4-chlorophenyl)sulfonyl-[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)c1ccc(Cl)cc1
• InChI: InChI=1S/C44H52ClN3O8S3/c1-43(2)36-14-6-8-16-38(36)47(28-10-12-30-57-56-55-49)40(43)26-20-32-18-19-33(42(32)46(5)59(53,54)35-24-22-34(45)23-25-35)21-27-41-44(3,4)37-15-7-9-17-39(37)48(41)29-11-13-31-58(50,51)52/h6-9,14-17,20-27H,10-13,18-19,28-31H2,1-5H3,(H-,49,50,51,52)/p+1
• InChIKey: XHTLJZOZYQSTBW-UHFFFAOYSA-O
• XLogP: 9.64
• TPSA: 136.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.57
LogP ≤ 5	9.64
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 (4-chlorophenyl)sulfonyl-[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 (4-chlorophenyl)sulfonyl-[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 72538576) is (4-chlorophenyl)sulfonyl-[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 (4-chlorophenyl)sulfonyl-[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 (4-chlorophenyl)sulfonyl-[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)c1ccc(Cl)cc1.

What is the InChIKey of (4-chlorophenyl)sulfonyl-[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 XHTLJZOZYQSTBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H52ClN3O8S3/c1-43(2)36-14-6-8-16-38(36)47(28-10-12-30-57-56-55-49)40(43)26-20-32-18-19-33(42(32)46(5)59(53,54)35-24-22-34(45)23-25-35)21-27-41-44(3,4)37-15-7-9-17-39(37)48(41)29-11-13-31-58(50,51)52/h6-9,14-17,20-27H,10-13,18-19,28-31H2,1-5H3,(H-,49,50,51,52)/p+1.

What are the key properties of (4-chlorophenyl)sulfonyl-[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?

(4-chlorophenyl)sulfonyl-[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 883.57 g/mol, XLogP of 9.64, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)sulfonyl-[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 72538576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).