2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C188H263ClN8O9 — CID 158880843

About 2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 158880843) has the molecular formula C188H263ClN8O9 and a molecular weight of 2814.67 g/mol. Its IUPAC name is 2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 158880843
• Molecular Formula: C188H263ClN8O9
• Molecular Weight: 2814.67 g/mol
• Exact Mass: 2812.01
• IUPAC Name: 2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
• SMILES: CCCCCCCCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCCCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(OC)ccc21.CCCCCCCCCCCC[N+]1=C(C=C2C(=O)C(C=C3N(CCCCCCCC)c4ccc(C(C)(C)C)cc4C3(C)C)=C2[O-])C(C)(C)c2ccccc21.CCCCCCCCCC[N+]1=C(C=C2C(=O)C(C=C3N(CCCCCCCC)c4ccc(C)cc4C3(C)C)=C2[O-])C(C)(C)c2cc(Cl)ccc21.CCCCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCCCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(CCCC)ccc21
• InChI: InChI=1S/C50H72N2O2.C47H66N2O3.C46H64N2O2.C45H61ClN2O2/c1-10-12-14-16-18-19-20-21-23-27-32-51-42-29-25-24-28-40(42)49(6,7)44(51)35-38-46(53)39(47(38)54)36-45-50(8,9)41-34-37(48(3,4)5)30-31-43(41)52(45)33-26-22-17-15-13-11-2;1-8-10-12-14-16-17-18-19-21-25-31-49-41-29-28-35(52-7)32-39(41)47(5,6)43(49)34-37-44(50)36(45(37)51)33-42-46(3,4)38-26-22-23-27-40(38)48(42)30-24-20-15-13-11-9-2;1-8-11-14-16-18-22-29-47-39-26-21-20-25-37(39)45(4,5)41(47)32-35-43(49)36(44(35)50)33-42-46(6,7)38-31-34(24-13-10-3)27-28-40(38)48(42)30-23-19-17-15-12-9-2;1-8-10-12-14-16-17-19-21-27-48-39-25-23-33(46)29-37(39)45(6,7)41(48)31-35-42(49)34(43(35)50)30-40-44(4,5)36-28-32(3)22-24-38(36)47(40)26-20-18-15-13-11-9-2/h24-25,28-31,34-36H,10-23,26-27,32-33H2,1-9H3;22-23,26-29,32-34H,8-21,24-25,30-31H2,1-7H3;20-21,25-28,31-33H,8-19,22-24,29-30H2,1-7H3;22-25,28-31H,8-21,26-27H2,1-7H3
• InChIKey: QODNYARAHOBVFJ-UHFFFAOYSA-N
• XLogP: 45.87
• TPSA: 194.75 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 78
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2814.67
LogP ≤ 5	45.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of 2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 158880843) is 2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for 2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCCCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCCCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(OC)ccc21.CCCCCCCCCCCC[N+]1=C(C=C2C(=O)C(C=C3N(CCCCCCCC)c4ccc(C(C)(C)C)cc4C3(C)C)=C2[O-])C(C)(C)c2ccccc21.CCCCCCCCCC[N+]1=C(C=C2C(=O)C(C=C3N(CCCCCCCC)c4ccc(C)cc4C3(C)C)=C2[O-])C(C)(C)c2cc(Cl)ccc21.CCCCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCCCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(CCCC)ccc21.

What is the InChIKey of 2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The InChIKey is QODNYARAHOBVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N2O2.C47H66N2O3.C46H64N2O2.C45H61ClN2O2/c1-10-12-14-16-18-19-20-21-23-27-32-51-42-29-25-24-28-40(42)49(6,7)44(51)35-38-46(53)39(47(38)54)36-45-50(8,9)41-34-37(48(3,4)5)30-31-43(41)52(45)33-26-22-17-15-13-11-2;1-8-10-12-14-16-17-18-19-21-25-31-49-41-29-28-35(52-7)32-39(41)47(5,6)43(49)34-37-44(50)36(45(37)51)33-42-46(3,4)38-26-22-23-27-40(38)48(42)30-24-20-15-13-11-9-2;1-8-11-14-16-18-22-29-47-39-26-21-20-25-37(39)45(4,5)41(47)32-35-43(49)36(44(35)50)33-42-46(6,7)38-31-34(24-13-10-3)27-28-40(38)48(42)30-23-19-17-15-12-9-2;1-8-10-12-14-16-17-19-21-27-48-39-25-23-33(46)29-37(39)45(6,7)41(48)31-35-42(49)34(43(35)50)30-40-44(4,5)36-28-32(3)22-24-38(36)47(40)26-20-18-15-13-11-9-2/h24-25,28-31,34-36H,10-23,26-27,32-33H2,1-9H3;22-23,26-29,32-34H,8-21,24-25,30-31H2,1-7H3;20-21,25-28,31-33H,8-19,22-24,29-30H2,1-7H3;22-25,28-31H,8-21,26-27H2,1-7H3.

What are the key properties of 2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 2814.67 g/mol, XLogP of 45.87, 78 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 158880843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).