2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid

C59H68N3O8S+ — CID 159979647

About 2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid

2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid (PubChem CID 159979647) has the molecular formula C59H68N3O8S+ and a molecular weight of 979.27 g/mol. Its IUPAC name is 2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid
• PubChem CID: 159979647
• Molecular Formula: C59H68N3O8S+
• Molecular Weight: 979.27 g/mol
• Exact Mass: 978.47
• IUPAC Name: 2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)OCC(C(=O)OC3CC4C(O)[C@H](C3)N4C)c3ccccc3)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(C)cc21
• InChI: InChI=1S/C59H67N3O8S/c1-9-61-47-29-27-43-38(3)31-37(2)32-45(43)55(47)58(4,5)51(61)21-15-11-16-22-52-59(6,7)54-44-35-42(71(66,67)68)26-24-40(44)25-28-48(54)62(52)30-18-12-17-23-53(63)69-36-46(39-19-13-10-14-20-39)57(65)70-41-33-49-56(64)50(34-41)60(49)8/h10-11,13-16,19-22,24-29,31-32,35,41,46,49-50,56,64H,9,12,17-18,23,30,33-34,36H2,1-8H3/p+1/t41?,46?,49-,50?,56?/m0/s1
• InChIKey: FIKQHZPENMIYRJ-FHCCSGJESA-O
• XLogP: 10.68
• TPSA: 136.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.27
LogP ≤ 5	10.68
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 2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid?

The IUPAC name of 2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid (CID 159979647) is 2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid.

What is the SMILES notation for 2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid?

The canonical SMILES for 2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)OCC(C(=O)OC3CC4C(O)[C@H](C3)N4C)c3ccccc3)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(C)cc21.

What is the InChIKey of 2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid?

The InChIKey is FIKQHZPENMIYRJ-FHCCSGJESA-O. The full InChI is InChI=1S/C59H67N3O8S/c1-9-61-47-29-27-43-38(3)31-37(2)32-45(43)55(47)58(4,5)51(61)21-15-11-16-22-52-59(6,7)54-44-35-42(71(66,67)68)26-24-40(44)25-28-48(54)62(52)30-18-12-17-23-53(63)69-36-46(39-19-13-10-14-20-39)57(65)70-41-33-49-56(64)50(34-41)60(49)8/h10-11,13-16,19-22,24-29,31-32,35,41,46,49-50,56,64H,9,12,17-18,23,30,33-34,36H2,1-8H3/p+1/t41?,46?,49-,50?,56?/m0/s1.

What are the key properties of 2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid?

2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid has a molecular weight of 979.27 g/mol, XLogP of 10.68, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid is sourced from PubChem (CID 159979647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).