(Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium

C50H57ClN3O8S3+ — CID 59189204

About (Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium

(Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium (PubChem CID 59189204) has the molecular formula C50H57ClN3O8S3+ and a molecular weight of 959.67 g/mol. Its IUPAC name is (Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium.

Molecular Properties

• Compound Name: (Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium
• PubChem CID: 59189204
• Molecular Formula: C50H57ClN3O8S3+
• Molecular Weight: 959.67 g/mol
• Exact Mass: 958.30
• IUPAC Name: (Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium
• SMILES: CC1(C)/C(=C\C=C2/CCC(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)/C2=[N+](/Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)N(CCCCSOOO)c2ccccc21
• InChI: InChI=1S/C50H56ClN3O8S3/c1-49(2)42-18-8-10-20-44(42)52(32-12-14-34-63-62-61-55)46(49)30-24-38-22-23-39(48(38)54(36-37-16-6-5-7-17-37)65(59,60)41-28-26-40(51)27-29-41)25-31-47-50(3,4)43-19-9-11-21-45(43)53(47)33-13-15-35-64(56,57)58/h5-11,16-21,24-31H,12-15,22-23,32-36H2,1-4H3,(H-,55,56,57,58)/p+1
• InChIKey: UHUIZORUDBCYTJ-UHFFFAOYSA-O
• XLogP: 11.21
• TPSA: 136.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.67
LogP ≤ 5	11.21
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)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium?

The IUPAC name of (Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium (CID 59189204) is (Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium.

What is the SMILES notation for (Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium?

The canonical SMILES for (Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium is CC1(C)/C(=C\C=C2/CCC(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)/C2=[N+](/Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)N(CCCCSOOO)c2ccccc21.

What is the InChIKey of (Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium?

The InChIKey is UHUIZORUDBCYTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H56ClN3O8S3/c1-49(2)42-18-8-10-20-44(42)52(32-12-14-34-63-62-61-55)46(49)30-24-38-22-23-39(48(38)54(36-37-16-6-5-7-17-37)65(59,60)41-28-26-40(51)27-29-41)25-31-47-50(3,4)43-19-9-11-21-45(43)53(47)33-13-15-35-64(56,57)58/h5-11,16-21,24-31H,12-15,22-23,32-36H2,1-4H3,(H-,55,56,57,58)/p+1.

What are the key properties of (Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium?

(Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium has a molecular weight of 959.67 g/mol, XLogP of 11.21, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-benzyl-(4-chlorophenyl)sulfonyl-[(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]azanium is sourced from PubChem (CID 59189204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).