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-hydroxycyclobut-2-en-1-one

C39H45N2O2S+ — CID 59449436

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-hydroxycyclobut-2-en-1-one

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-hydroxycyclobut-2-en-1-one (PubChem CID 59449436) has the molecular formula C39H45N2O2S+ and a molecular weight of 605.87 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-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 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-hydroxycyclobut-2-en-1-one
• PubChem CID: 59449436
• Molecular Formula: C39H45N2O2S+
• Molecular Weight: 605.87 g/mol
• Exact Mass: 605.32
• IUPAC Name: 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-hydroxycyclobut-2-en-1-one
• SMILES: CCCCCCN1C(=CC2=C(O)C(=CC3=[N+](CCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(-c3cccs3)ccc21
• InChI: 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/p+1
• InChIKey: BVMFSAICYRXYIX-UHFFFAOYSA-O
• XLogP: 9.78
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.87
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 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-hydroxycyclobut-2-en-1-one?

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-hydroxycyclobut-2-en-1-one (CID 59449436) 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-hydroxycyclobut-2-en-1-one.

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-hydroxycyclobut-2-en-1-one?

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-hydroxycyclobut-2-en-1-one 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-hydroxycyclobut-2-en-1-one?

The InChIKey is BVMFSAICYRXYIX-UHFFFAOYSA-O. 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/p+1.

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-hydroxycyclobut-2-en-1-one?

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-hydroxycyclobut-2-en-1-one has a molecular weight of 605.87 g/mol, XLogP of 9.78, 10 rotatable bonds, 1 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-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 59449436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).