3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

C42H55N4O7S+ — CID 157091139

About 3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 157091139) has the molecular formula C42H55N4O7S+ and a molecular weight of 759.99 g/mol. Its IUPAC name is 3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 157091139
• Molecular Formula: C42H55N4O7S+
• Molecular Weight: 759.99 g/mol
• Exact Mass: 759.38
• IUPAC Name: 3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCCCN1C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)C(C)(C)c2cc(CN(C)CCCC(=O)ON3C(=O)CCC3=O)ccc21
• InChI: InChI=1S/C42H54N4O7S/c1-7-8-26-44-35-22-21-31(30-43(6)25-14-20-40(49)53-46-38(47)23-24-39(46)48)29-33(35)42(4,5)37(44)19-11-9-10-18-36-41(2,3)32-16-12-13-17-34(32)45(36)27-15-28-54(50,51)52/h9-13,16-19,21-22,29H,7-8,14-15,20,23-28,30H2,1-6H3/p+1
• InChIKey: KYKNIDOUOVJAHE-UHFFFAOYSA-O
• XLogP: 6.75
• TPSA: 127.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.99
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (CID 157091139) is 3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is CCCCN1C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)C(C)(C)c2cc(CN(C)CCCC(=O)ON3C(=O)CCC3=O)ccc21.

What is the InChIKey of 3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is KYKNIDOUOVJAHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H54N4O7S/c1-7-8-26-44-35-22-21-31(30-43(6)25-14-20-40(49)53-46-38(47)23-24-39(46)48)29-33(35)42(4,5)37(44)19-11-9-10-18-36-41(2,3)32-16-12-13-17-34(32)45(36)27-15-28-54(50,51)52/h9-13,16-19,21-22,29H,7-8,14-15,20,23-28,30H2,1-6H3/p+1.

What are the key properties of 3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 759.99 g/mol, XLogP of 6.75, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 157091139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).