1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate

C39H51N3O9S3 — CID 142716239

About 1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate

1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 142716239) has the molecular formula C39H51N3O9S3 and a molecular weight of 802.05 g/mol. Its IUPAC name is 1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 142716239
• Molecular Formula: C39H51N3O9S3
• Molecular Weight: 802.05 g/mol
• Exact Mass: 801.28
• IUPAC Name: 1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: C=CS(=O)(=O)CCNC(=O)CCCCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C39H51N3O9S3/c1-7-41-33-22-20-29(53(46,47)48)27-31(33)38(3,4)35(41)17-13-12-14-18-36-39(5,6)32-28-30(54(49,50)51)21-23-34(32)42(36)25-16-11-9-10-15-19-37(43)40-24-26-52(44,45)8-2/h8,12-14,17-18,20-23,27-28H,2,7,9-11,15-16,19,24-26H2,1,3-6H3,(H2-,40,43,46,47,48,49,50,51)
• InChIKey: JLCDBYZWBCCTEL-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 181.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.05
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
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 1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of 1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 142716239) is 1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for 1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The canonical SMILES for 1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate is C=CS(=O)(=O)CCNC(=O)CCCCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of 1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is JLCDBYZWBCCTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O9S3/c1-7-41-33-22-20-29(53(46,47)48)27-31(33)38(3,4)35(41)17-13-12-14-18-36-39(5,6)32-28-30(54(49,50)51)21-23-34(32)42(36)25-16-11-9-10-15-19-37(43)40-24-26-52(44,45)8-2/h8,12-14,17-18,20-23,27-28H,2,7,9-11,15-16,19,24-26H2,1,3-6H3,(H2-,40,43,46,47,48,49,50,51).

What are the key properties of 1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?

1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 802.05 g/mol, XLogP of 6.04, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 142716239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).