2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid

C53H65N4O13S4+ — CID 72655777

About 2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid

2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid (PubChem CID 72655777) has the molecular formula C53H65N4O13S4+ and a molecular weight of 1094.39 g/mol. Its IUPAC name is 2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid
• PubChem CID: 72655777
• Molecular Formula: C53H65N4O13S4+
• Molecular Weight: 1094.39 g/mol
• Exact Mass: 1093.34
• IUPAC Name: 2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid
• SMILES: C=C(OCC)N1CC[N+](=C2C(=CC=C3N(CCC(C)S(=O)(=O)O)c4ccc5cc(SOOO)ccc5c4C3(C)C)CCC2=CC=C2N(CCC(C)S(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)CC1
• InChI: InChI=1S/C53H64N4O13S4/c1-9-68-36(4)54-28-30-55(31-29-54)51-37(14-22-47-52(5,6)49-43-18-16-41(71-70-69-58)32-39(43)12-20-45(49)56(47)26-24-34(2)72(59,60)61)10-11-38(51)15-23-48-53(7,8)50-44-19-17-42(74(65,66)67)33-40(44)13-21-46(50)57(48)27-25-35(3)73(62,63)64/h12-23,32-35H,4,9-11,24-31H2,1-3,5-8H3,(H3-,58,59,60,61,62,63,64,65,66,67)/p+1
• InChIKey: ZNLRUUJKWYZHMV-UHFFFAOYSA-O
• XLogP: 9.59
• TPSA: 223.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.39
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The IUPAC name of 2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid (CID 72655777) is 2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid.

What is the SMILES notation for 2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The canonical SMILES for 2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid is C=C(OCC)N1CC[N+](=C2C(=CC=C3N(CCC(C)S(=O)(=O)O)c4ccc5cc(SOOO)ccc5c4C3(C)C)CCC2=CC=C2N(CCC(C)S(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)CC1.

What is the InChIKey of 2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid?

The InChIKey is ZNLRUUJKWYZHMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H64N4O13S4/c1-9-68-36(4)54-28-30-55(31-29-54)51-37(14-22-47-52(5,6)49-43-18-16-41(71-70-69-58)32-39(43)12-20-45(49)56(47)26-24-34(2)72(59,60)61)10-11-38(51)15-23-48-53(7,8)50-44-19-17-42(74(65,66)67)33-40(44)13-21-46(50)57(48)27-25-35(3)73(62,63)64/h12-23,32-35H,4,9-11,24-31H2,1-3,5-8H3,(H3-,58,59,60,61,62,63,64,65,66,67)/p+1.

What are the key properties of 2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid?

2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid has a molecular weight of 1094.39 g/mol, XLogP of 9.59, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid is sourced from PubChem (CID 72655777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).