2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C45H52N3O16S4+ — CID 59623587

About 2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 59623587) has the molecular formula C45H52N3O16S4+ and a molecular weight of 1019.18 g/mol. Its IUPAC name is 2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 59623587
• Molecular Formula: C45H52N3O16S4+
• Molecular Weight: 1019.18 g/mol
• Exact Mass: 1018.22
• IUPAC Name: 2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C(=C/C=C2/N(CCSOOO)c3ccc(SOOO)cc3C2(C)C)c2ccccc2CCCCC(=O)ON2C(=O)CCC2=O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C45H51N3O16S4/c1-44(2)35-28-32(66-64-62-53)16-18-37(35)47(25-26-65-63-61-52)40(44)21-15-31(34-12-7-5-10-30(34)11-6-8-13-43(51)60-48-41(49)22-23-42(48)50)14-20-39-45(3,4)36-29-33(68(57,58)59)17-19-38(36)46(39)24-9-27-67(54,55)56/h5,7,10,12,14-21,28-29H,6,8-9,11,13,22-27H2,1-4H3,(H3-,52,53,54,55,56,57,58,59)/p+1
• InChIKey: UOVKMFQFUPXTTR-UHFFFAOYSA-O
• XLogP: 7.73
• TPSA: 256.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.18
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 59623587) is 2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is CC1(C)C(/C=C/C(=C/C=C2/N(CCSOOO)c3ccc(SOOO)cc3C2(C)C)c2ccccc2CCCCC(=O)ON2C(=O)CCC2=O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The InChIKey is UOVKMFQFUPXTTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H51N3O16S4/c1-44(2)35-28-32(66-64-62-53)16-18-37(35)47(25-26-65-63-61-52)40(44)21-15-31(34-12-7-5-10-30(34)11-6-8-13-43(51)60-48-41(49)22-23-42(48)50)14-20-39-45(3,4)36-29-33(68(57,58)59)17-19-38(36)46(39)24-9-27-67(54,55)56/h5,7,10,12,14-21,28-29H,6,8-9,11,13,22-27H2,1-4H3,(H3-,52,53,54,55,56,57,58,59)/p+1.

What are the key properties of 2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 1019.18 g/mol, XLogP of 7.73, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3Z,5E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[2-(trioxidanylsulfanyl)ethyl]indol-2-ylidene]-3-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]phenyl]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 59623587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).