2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C41H51N4O12S3+ — CID 173485402

About 2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 173485402) has the molecular formula C41H51N4O12S3+ and a molecular weight of 888.08 g/mol. Its IUPAC name is 2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 173485402
• Molecular Formula: C41H51N4O12S3+
• Molecular Weight: 888.08 g/mol
• Exact Mass: 887.27
• IUPAC Name: 2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)N(C)CCCC(=O)ON3C(=O)CCC3=O)ccc21
• InChI: InChI=1S/C41H50N4O12S3/c1-7-43-33-20-18-29(59(52,53)42(6)24-13-17-39(48)57-45-37(46)22-23-38(45)47)27-31(33)40(2,3)35(43)15-11-9-8-10-12-16-36-41(4,5)32-28-30(60(54,55)56)19-21-34(32)44(36)25-14-26-58(49,50)51/h8-12,15-16,18-21,27-28H,7,13-14,17,22-26H2,1-6H3,(H-,49,50,51,54,55,56)/p+1
• InChIKey: YLJZLFTZUFHXIQ-UHFFFAOYSA-O
• XLogP: 4.97
• TPSA: 216.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.08
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 173485402) is 2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is CCN1C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)N(C)CCCC(=O)ON3C(=O)CCC3=O)ccc21.

What is the InChIKey of 2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The InChIKey is YLJZLFTZUFHXIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H50N4O12S3/c1-7-43-33-20-18-29(59(52,53)42(6)24-13-17-39(48)57-45-37(46)22-23-38(45)47)27-31(33)40(2,3)35(43)15-11-9-8-10-12-16-36-41(4,5)32-28-30(60(54,55)56)19-21-34(32)44(36)25-14-26-58(49,50)51/h8-12,15-16,18-21,27-28H,7,13-14,17,22-26H2,1-6H3,(H-,49,50,51,54,55,56)/p+1.

What are the key properties of 2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 888.08 g/mol, XLogP of 4.97, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1-ethyl-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 173485402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).