2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C43H55N2O4S+ — CID 157197572

About 2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 157197572) has the molecular formula C43H55N2O4S+ and a molecular weight of 695.99 g/mol. Its IUPAC name is 2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 157197572
• Molecular Formula: C43H55N2O4S+
• Molecular Weight: 695.99 g/mol
• Exact Mass: 695.39
• IUPAC Name: 2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)CC[C@@H]3CC4C=CC3C4)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C43H54N2O4S/c1-7-44-38-24-22-35(50(47,48)49)29-37(38)43(5,6)40(44)15-11-8-12-16-41-42(3,4)36-26-30(2)17-23-39(36)45(41)25-13-9-10-14-34(46)21-20-33-28-31-18-19-32(33)27-31/h8,11-12,15-19,22-24,26,29,31-33H,7,9-10,13-14,20-21,25,27-28H2,1-6H3/p+1/t31?,32?,33-/m1/s1
• InChIKey: AQKRZZQBXBOQPH-OXLCSVRNSA-O
• XLogP: 9.55
• TPSA: 77.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.99
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 157197572) is 2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)CC[C@@H]3CC4C=CC3C4)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is AQKRZZQBXBOQPH-OXLCSVRNSA-O. The full InChI is InChI=1S/C43H54N2O4S/c1-7-44-38-24-22-35(50(47,48)49)29-37(38)43(5,6)40(44)15-11-8-12-16-41-42(3,4)36-26-30(2)17-23-39(36)45(41)25-13-9-10-14-34(46)21-20-33-28-31-18-19-32(33)27-31/h8,11-12,15-19,22-24,26,29,31-33H,7,9-10,13-14,20-21,25,27-28H2,1-6H3/p+1/t31?,32?,33-/m1/s1.

What are the key properties of 2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 695.99 g/mol, XLogP of 9.55, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 157197572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).