2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol

C52H57N2O5S+ — CID 58480952

About 2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol

2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol (PubChem CID 58480952) has the molecular formula C52H57N2O5S+ and a molecular weight of 822.10 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol
• PubChem CID: 58480952
• Molecular Formula: C52H57N2O5S+
• Molecular Weight: 822.10 g/mol
• Exact Mass: 821.40
• IUPAC Name: 2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol
• SMILES: CCCCOc1ccc(S(=O)(=O)C2=C(/C=C/C3=[N+](CCO)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CCO)c3ccc4ccccc4c3C2(C)C)cc1
• InChI: InChI=1S/C52H57N2O5S/c1-6-7-35-59-40-23-25-41(26-24-40)60(57,58)50-38(21-29-46-51(2,3)48-42-17-10-8-13-36(42)19-27-44(48)53(46)31-33-55)15-12-16-39(50)22-30-47-52(4,5)49-43-18-11-9-14-37(43)20-28-45(49)54(47)32-34-56/h8-11,13-14,17-30,55-56H,6-7,12,15-16,31-35H2,1-5H3/q+1
• InChIKey: WULQNCNLTMOYGM-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 90.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.10
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol?

The IUPAC name of 2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol (CID 58480952) is 2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol.

What is the SMILES notation for 2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol?

The canonical SMILES for 2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol is CCCCOc1ccc(S(=O)(=O)C2=C(/C=C/C3=[N+](CCO)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CCO)c3ccc4ccccc4c3C2(C)C)cc1.

What is the InChIKey of 2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol?

The InChIKey is WULQNCNLTMOYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57N2O5S/c1-6-7-35-59-40-23-25-41(26-24-40)60(57,58)50-38(21-29-46-51(2,3)48-42-17-10-8-13-36(42)19-27-44(48)53(46)31-33-55)15-12-16-39(50)22-30-47-52(4,5)49-43-18-11-9-14-37(43)20-28-45(49)54(47)32-34-56/h8-11,13-14,17-30,55-56H,6-7,12,15-16,31-35H2,1-5H3/q+1.

What are the key properties of 2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol?

2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol has a molecular weight of 822.10 g/mol, XLogP of 10.61, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)sulfonyl-3-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanol is sourced from PubChem (CID 58480952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).