3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C57H75FN3O10S2+ — CID 160780561

About 3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 160780561) has the molecular formula C57H75FN3O10S2+ and a molecular weight of 1045.37 g/mol. Its IUPAC name is 3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 160780561
• Molecular Formula: C57H75FN3O10S2+
• Molecular Weight: 1045.37 g/mol
• Exact Mass: 1044.49
• IUPAC Name: 3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CCC[N+]1=C(C=CC=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)CCCCC(=O)N[C@@H](C(=O)CC(Cc2ccccc2)C(=O)CF)C(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C57H74FN3O10S2/c1-7-34-60-48-27-18-17-26-46(48)56(4,5)52(60)28-14-9-15-29-53-57(6,47-39-45(73(69,70)71)31-32-49(47)61(53)35-21-36-72(66,67)68)33-20-10-13-24-44(62)25-16-19-30-54(65)59-55(41(2)3)50(63)38-43(51(64)40-58)37-42-22-11-8-12-23-42/h8-9,11-12,14-15,17-18,22-23,26-29,31-32,39,41,43,55H,7,10,13,16,19-21,24-25,30,33-38,40H2,1-6H3,(H2-,59,65,66,67,68,69,70,71)/p+1/t43?,55-,57?/m1/s1
• InChIKey: SBSXEBSJAVQOLY-BZNCYAOQSA-O
• XLogP: 10.35
• TPSA: 195.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.37
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 160780561) is 3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for 3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for 3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CCC[N+]1=C(C=CC=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)CCCCC(=O)N[C@@H](C(=O)CC(Cc2ccccc2)C(=O)CF)C(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is SBSXEBSJAVQOLY-BZNCYAOQSA-O. The full InChI is InChI=1S/C57H74FN3O10S2/c1-7-34-60-48-27-18-17-26-46(48)56(4,5)52(60)28-14-9-15-29-53-57(6,47-39-45(73(69,70)71)31-32-49(47)61(53)35-21-36-72(66,67)68)33-20-10-13-24-44(62)25-16-19-30-54(65)59-55(41(2)3)50(63)38-43(51(64)40-58)37-42-22-11-8-12-23-42/h8-9,11-12,14-15,17-18,22-23,26-29,31-32,39,41,43,55H,7,10,13,16,19-21,24-25,30,33-38,40H2,1-6H3,(H2-,59,65,66,67,68,69,70,71)/p+1/t43?,55-,57?/m1/s1.

What are the key properties of 3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1045.37 g/mol, XLogP of 10.35, 30 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-[[(3R)-6-benzyl-8-fluoro-2-methyl-4,7-dioxooctan-3-yl]amino]-6,11-dioxoundecyl]-2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 160780561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).