potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate

C45H50KN2O6S+ — CID 59310586

About potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate

potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 59310586) has the molecular formula C45H50KN2O6S+ and a molecular weight of 786.07 g/mol. Its IUPAC name is potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 59310586
• Molecular Formula: C45H50KN2O6S+
• Molecular Weight: 786.07 g/mol
• Exact Mass: 785.30
• IUPAC Name: potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: CCOC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](Cc3ccc(OC)cc3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[K+]
• InChI: InChI=1S/C45H50N2O6S.K/c1-7-53-42(48)20-12-9-15-29-46-39-27-23-33-16-13-14-17-36(33)43(39)45(4,5)41(46)19-11-8-10-18-40-44(2,3)37-30-35(54(49,50)51)26-28-38(37)47(40)31-32-21-24-34(52-6)25-22-32;/h8,10-11,13-14,16-19,21-28,30H,7,9,12,15,20,29,31H2,1-6H3;/q;+1
• InChIKey: YIZOFWNPIXCGSY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.07
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
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 potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 59310586) is potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The canonical SMILES for potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate is CCOC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](Cc3ccc(OC)cc3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[K+].

What is the InChIKey of potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is YIZOFWNPIXCGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N2O6S.K/c1-7-53-42(48)20-12-9-15-29-46-39-27-23-33-16-13-14-17-36(33)43(39)45(4,5)41(46)19-11-8-10-18-40-44(2,3)37-30-35(54(49,50)51)26-28-38(37)47(40)31-32-21-24-34(52-6)25-22-32;/h8,10-11,13-14,16-19,21-28,30H,7,9,12,15,20,29,31H2,1-6H3;/q;+1.

What are the key properties of potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate?

potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 786.07 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 2-[(1E,3E,5E)-5-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(4-methoxyphenyl)methyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 59310586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).