(Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium

C45H56N3O8S3+ — CID 59189242

About (Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium

(Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium (PubChem CID 59189242) has the molecular formula C45H56N3O8S3+ and a molecular weight of 863.16 g/mol. Its IUPAC name is (Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium.

Molecular Properties

• Compound Name: (Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium
• PubChem CID: 59189242
• Molecular Formula: C45H56N3O8S3+
• Molecular Weight: 863.16 g/mol
• Exact Mass: 862.32
• IUPAC Name: (Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium
• SMILES: Cc1ccc(S(=O)(=O)/[N+](C)=C2/C(=C/C=C3/N(CCCCSOOO)c4ccccc4C3(C)C)/CC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1
• InChI: InChI=1S/C45H55N3O8S3/c1-33-19-25-36(26-20-33)59(53,54)46(6)43-34(23-27-41-44(2,3)37-15-7-9-17-39(37)47(41)29-11-13-31-57-56-55-49)21-22-35(43)24-28-42-45(4,5)38-16-8-10-18-40(38)48(42)30-12-14-32-58(50,51)52/h7-10,15-20,23-28H,11-14,21-22,29-32H2,1-6H3,(H-,49,50,51,52)/p+1
• InChIKey: JVKJFAUAIPLTLQ-UHFFFAOYSA-O
• XLogP: 9.29
• 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	863.16
LogP ≤ 5	9.29
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 (Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium?

The IUPAC name of (Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium (CID 59189242) is (Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium.

What is the SMILES notation for (Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium?

The canonical SMILES for (Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium is Cc1ccc(S(=O)(=O)/[N+](C)=C2/C(=C/C=C3/N(CCCCSOOO)c4ccccc4C3(C)C)/CC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1.

What is the InChIKey of (Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium?

The InChIKey is JVKJFAUAIPLTLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H55N3O8S3/c1-33-19-25-36(26-20-33)59(53,54)46(6)43-34(23-27-41-44(2,3)37-15-7-9-17-39(37)47(41)29-11-13-31-57-56-55-49)21-22-35(43)24-28-42-45(4,5)38-16-8-10-18-40(38)48(42)30-12-14-32-58(50,51)52/h7-10,15-20,23-28H,11-14,21-22,29-32H2,1-6H3,(H-,49,50,51,52)/p+1.

What are the key properties of (Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium?

(Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium has a molecular weight of 863.16 g/mol, XLogP of 9.29, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(4-methylphenyl)sulfonylazanium is sourced from PubChem (CID 59189242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).