2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione

C86H98N3O12+ — CID 129064334

About 2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione

2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione (PubChem CID 129064334) has the molecular formula C86H98N3O12+ and a molecular weight of 1365.74 g/mol. Its IUPAC name is 2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
• PubChem CID: 129064334
• Molecular Formula: C86H98N3O12+
• Molecular Weight: 1365.74 g/mol
• Exact Mass: 1364.71
• IUPAC Name: 2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
• SMILES: CCC(O)CC1CC(CCC2CC(CCCC(O)CC3CC(CC)OC(CN4C(=O)c5ccccc5C4=O)O3)OC(c3ccccc3O)O2)OC(c2ccccc2OC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)O1
• InChI: InChI=1S/C86H97N3O12/c1-9-57(90)47-64-51-62(42-41-61-50-60(97-83(98-61)69-33-17-19-35-73(69)92)28-22-27-58(91)48-63-49-59(10-2)95-77(96-63)52-89-81(93)67-31-15-16-32-68(67)82(89)94)99-84(100-64)70-34-18-20-36-74(70)101-80-55(39-45-75-85(3,4)78-65-29-13-11-23-53(65)37-43-71(78)87(75)7)25-21-26-56(80)40-46-76-86(5,6)79-66-30-14-12-24-54(66)38-44-72(79)88(76)8/h11-20,23-24,29-40,43-46,57-64,77,83-84,90-91H,9-10,21-22,25-28,41-42,47-52H2,1-8H3/p+1
• InChIKey: OFQMUBFQQYGRPC-UHFFFAOYSA-O
• XLogP: 17.13
• TPSA: 168.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.74
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione (CID 129064334) is 2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione is CCC(O)CC1CC(CCC2CC(CCCC(O)CC3CC(CC)OC(CN4C(=O)c5ccccc5C4=O)O3)OC(c3ccccc3O)O2)OC(c2ccccc2OC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)O1.

What is the InChIKey of 2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione?

The InChIKey is OFQMUBFQQYGRPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C86H97N3O12/c1-9-57(90)47-64-51-62(42-41-61-50-60(97-83(98-61)69-33-17-19-35-73(69)92)28-22-27-58(91)48-63-49-59(10-2)95-77(96-63)52-89-81(93)67-31-15-16-32-68(67)82(89)94)99-84(100-64)70-34-18-20-36-74(70)101-80-55(39-45-75-85(3,4)78-65-29-13-11-23-53(65)37-43-71(78)87(75)7)25-21-26-56(80)40-46-76-86(5,6)79-66-30-14-12-24-54(66)38-44-72(79)88(76)8/h11-20,23-24,29-40,43-46,57-64,77,83-84,90-91H,9-10,21-22,25-28,41-42,47-52H2,1-8H3/p+1.

What are the key properties of 2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione?

2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 1365.74 g/mol, XLogP of 17.13, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 129064334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).