3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium

C56H74N5O8S+3 — CID 159088596

About 3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium

3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium (PubChem CID 159088596) has the molecular formula C56H74N5O8S+3 and a molecular weight of 977.30 g/mol. Its IUPAC name is 3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium
• PubChem CID: 159088596
• Molecular Formula: C56H74N5O8S+3
• Molecular Weight: 977.30 g/mol
• Exact Mass: 976.52
• IUPAC Name: 3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium
• SMILES: Cc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCC[N+](C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C1Oc1ccc(CCC(=O)ON3C(=O)CCC3=O)cc1)N2CCC[N+](C)(C)C
• InChI: InChI=1S/C56H73N5O8S/c1-39-17-26-47-45(37-39)55(2,3)49(57(47)33-13-35-60(6,7)8)28-21-41-15-12-16-42(54(41)68-43-23-18-40(19-24-43)20-32-53(64)69-59-51(62)30-31-52(59)63)22-29-50-56(4,5)46-38-44(70(65,66)67)25-27-48(46)58(50)34-14-36-61(9,10)11/h17-19,21-29,37-38H,12-16,20,30-36H2,1-11H3/q+2/p+1
• InChIKey: WFWLZJLYUPNKEB-UHFFFAOYSA-O
• XLogP: 9.03
• TPSA: 133.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.30
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium (CID 159088596) is 3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium is Cc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCC[N+](C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C1Oc1ccc(CCC(=O)ON3C(=O)CCC3=O)cc1)N2CCC[N+](C)(C)C.

What is the InChIKey of 3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium?

The InChIKey is WFWLZJLYUPNKEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H73N5O8S/c1-39-17-26-47-45(37-39)55(2,3)49(57(47)33-13-35-60(6,7)8)28-21-41-15-12-16-42(54(41)68-43-23-18-40(19-24-43)20-32-53(64)69-59-51(62)30-31-52(59)63)22-29-50-56(4,5)46-38-44(70(65,66)67)25-27-48(46)58(50)34-14-36-61(9,10)11/h17-19,21-29,37-38H,12-16,20,30-36H2,1-11H3/q+2/p+1.

What are the key properties of 3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium?

3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium has a molecular weight of 977.30 g/mol, XLogP of 9.03, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 159088596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).