2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

C39H51N3O6S2 — CID 172741776

About 2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (PubChem CID 172741776) has the molecular formula C39H51N3O6S2 and a molecular weight of 721.99 g/mol. Its IUPAC name is 2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: 2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• PubChem CID: 172741776
• Molecular Formula: C39H51N3O6S2
• Molecular Weight: 721.99 g/mol
• Exact Mass: 721.32
• IUPAC Name: 2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• SMILES: C=CS(=O)(=O)CCNC(=O)CCCCCCC[N+]1=C(C=CC=CC=C2N(CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C39H51N3O6S2/c1-7-41-34-25-24-30(50(46,47)48)29-32(34)39(5,6)35(41)21-13-12-14-22-36-38(3,4)31-19-16-17-20-33(31)42(36)27-18-11-9-10-15-23-37(43)40-26-28-49(44,45)8-2/h8,12-14,16-17,19-22,24-25,29H,2,7,9-11,15,18,23,26-28H2,1,3-6H3,(H-,40,43,46,47,48)
• InChIKey: JEQOJXWGSYWIGD-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.99
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The IUPAC name of 2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (CID 172741776) is 2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for 2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for 2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is C=CS(=O)(=O)CCNC(=O)CCCCCCC[N+]1=C(C=CC=CC=C2N(CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The InChIKey is JEQOJXWGSYWIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O6S2/c1-7-41-34-25-24-30(50(46,47)48)29-32(34)39(5,6)35(41)21-13-12-14-22-36-38(3,4)31-19-16-17-20-33(31)42(36)27-18-11-9-10-15-23-37(43)40-26-28-49(44,45)8-2/h8,12-14,16-17,19-22,24-25,29H,2,7,9-11,15,18,23,26-28H2,1,3-6H3,(H-,40,43,46,47,48).

What are the key properties of 2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate has a molecular weight of 721.99 g/mol, XLogP of 6.80, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 172741776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).