(4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C42H56N2O2 — CID 91867231

IUPAC(4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN1/C(=C\C2=C([O-])/C(=C\C3=[N+](CCCCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C42H56N2O2/c1-7-9-11-13-15-21-27-43-35-25-19-17-23-33(35)41(3,4)37(43)29-31-39(45)32(40(31)46)30-38-42(5,6)34-24-18-20-26-36(34)44(38)28-22-16-14-12-10-8-2/h17-20,23-26,29-30H,7-16,21-22,27-28H2,1-6H3
InChIKeyOQJKJUVCASMYJQ-UHFFFAOYSA-N
MW620.92 g/mol
LogP9.59
Rot. Bonds16

About (4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 91867231) has the molecular formula C42H56N2O2 and a molecular weight of 620.92 g/mol. Its IUPAC name is (4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID91867231
Molecular FormulaC42H56N2O2
Molecular Weight620.92 g/mol
Exact Mass620.43
IUPAC Name(4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN1/C(=C\C2=C([O-])/C(=C\C3=[N+](CCCCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C42H56N2O2/c1-7-9-11-13-15-21-27-43-35-25-19-17-23-33(35)41(3,4)37(43)29-31-39(45)32(40(31)46)30-38-42(5,6)34-24-18-20-26-36(34)44(38)28-22-16-14-12-10-8-2/h17-20,23-26,29-30H,7-16,21-22,27-28H2,1-6H3
InChIKeyOQJKJUVCASMYJQ-UHFFFAOYSA-N
XLogP9.59
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.92
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cs-8080
CID 16212738
3-oxo-4-((1,3,3-trimethyl-3H-indol-1-ium-2-yl)methylene)-2-((1,3,3-trimethylindolin-2-ylidene)methyl)cyclobut-1-en-1-olate
CID 24191682
(4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 59885201
[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate iodide
CID 44435590
(4Z)-4-[(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127031055
(4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127031060
(4Z)-2-[(Z)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 6916241
3H-Indolium, 2-(3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propen-1-yl)-1,3,3-trimethyl-, acetate (1:1)
CID 94613
1,1'-Di-n-octadecyl-3,3,3',3'-tetramethylindocarbocyanine perchlorate
CID 2762626
carbocyanine dye DiIC12(3)
CID 6438993
1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine perchlorate
CID 11968038
(4Z)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127029942

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 91867231) is (4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCCCN1/C(=C\C2=C([O-])/C(=C\C3=[N+](CCCCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of (4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is OQJKJUVCASMYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2O2/c1-7-9-11-13-15-21-27-43-35-25-19-17-23-33(35)41(3,4)37(43)29-31-39(45)32(40(31)46)30-38-42(5,6)34-24-18-20-26-36(34)44(38)28-22-16-14-12-10-8-2/h17-20,23-26,29-30H,7-16,21-22,27-28H2,1-6H3.
What are the key properties of (4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 620.92 g/mol, XLogP of 9.59, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 91867231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).