3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide

C43H54N4O13S3 — CID 123299123

About 3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide

3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide (PubChem CID 123299123) has the molecular formula C43H54N4O13S3 and a molecular weight of 931.12 g/mol. Its IUPAC name is 3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: 3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide
• PubChem CID: 123299123
• Molecular Formula: C43H54N4O13S3
• Molecular Weight: 931.12 g/mol
• Exact Mass: 930.28
• IUPAC Name: 3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide
• SMILES: CCC[N+]1=C(C=CC=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccc(CN(C)CCCC(=O)ON4C(=O)CCC4=O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=S(=O)=O
• InChI: InChI=1S/C43H54N4O10S2.O3S/c1-7-24-45-36-21-19-32(59(54,55)56)29-34(36)43(4,5)37(45)15-11-9-8-10-12-16-38-42(2,3)33-28-31(18-20-35(33)46(38)26-14-27-58(51,52)53)30-44(6)25-13-17-41(50)57-47-39(48)22-23-40(47)49;1-4(2)3/h8-12,15-16,18-21,28-29H,7,13-14,17,22-27,30H2,1-6H3,(H-,51,52,53,54,55,56)
• InChIKey: BRYXJNILYJMQTL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 235.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.12
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide?

The IUPAC name of 3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide (CID 123299123) is 3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide.

What is the SMILES notation for 3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide?

The canonical SMILES for 3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide is CCC[N+]1=C(C=CC=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccc(CN(C)CCCC(=O)ON4C(=O)CCC4=O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=S(=O)=O.

What is the InChIKey of 3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide?

The InChIKey is BRYXJNILYJMQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4O10S2.O3S/c1-7-24-45-36-21-19-32(59(54,55)56)29-34(36)43(4,5)37(45)15-11-9-8-10-12-16-38-42(2,3)33-28-31(18-20-35(33)46(38)26-14-27-58(51,52)53)30-44(6)25-13-17-41(50)57-47-39(48)22-23-40(47)49;1-4(2)3/h8-12,15-16,18-21,28-29H,7,13-14,17,22-27,30H2,1-6H3,(H-,51,52,53,54,55,56);.

What are the key properties of 3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide?

3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide has a molecular weight of 931.12 g/mol, XLogP of 4.82, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide is sourced from PubChem (CID 123299123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).