4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C39H44N2O2S — CID 59449435

IUPAC4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(-c3cccs3)ccc21
InChIInChI=1S/C39H44N2O2S/c1-7-9-10-13-21-41-32-19-18-26(33-17-14-22-44-33)23-30(32)39(5,6)35(41)25-28-36(42)27(37(28)43)24-34-38(3,4)29-15-11-12-16-31(29)40(34)20-8-2/h11-12,14-19,22-25H,7-10,13,20-21H2,1-6H3
InChIKeyBVMFSAICYRXYIX-UHFFFAOYSA-N
MW604.86 g/mol
LogP8.59
Rot. Bonds10

About 4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 59449435) has the molecular formula C39H44N2O2S and a molecular weight of 604.86 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID59449435
Molecular FormulaC39H44N2O2S
Molecular Weight604.86 g/mol
Exact Mass604.31
IUPAC Name4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(-c3cccs3)ccc21
InChIInChI=1S/C39H44N2O2S/c1-7-9-10-13-21-41-32-19-18-26(33-17-14-22-44-33)23-30(32)39(5,6)35(41)25-28-36(42)27(37(28)43)24-34-38(3,4)29-15-11-12-16-31(29)40(34)20-8-2/h11-12,14-19,22-25H,7-10,13,20-21H2,1-6H3
InChIKeyBVMFSAICYRXYIX-UHFFFAOYSA-N
XLogP8.59
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.86
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of 4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 59449435) is 4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(-c3cccs3)ccc21.
What is the InChIKey of 4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is BVMFSAICYRXYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O2S/c1-7-9-10-13-21-41-32-19-18-26(33-17-14-22-44-33)23-30(32)39(5,6)35(41)25-28-36(42)27(37(28)43)24-34-38(3,4)29-15-11-12-16-31(29)40(34)20-8-2/h11-12,14-19,22-25H,7-10,13,20-21H2,1-6H3.
What are the key properties of 4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 604.86 g/mol, XLogP of 8.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59449435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).