4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate

C42H57NO4S — CID 102231933

About 4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate

4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 102231933) has the molecular formula C42H57NO4S and a molecular weight of 671.99 g/mol. Its IUPAC name is 4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 102231933
• Molecular Formula: C42H57NO4S
• Molecular Weight: 671.99 g/mol
• Exact Mass: 671.40
• IUPAC Name: 4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate
• SMILES: CCCCCCCCCCCC[N+]1=C(C=C2C(=O)C(C=C3C=C(C(C)(C)C)SC(C(C)(C)C)=C3)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
• InChI: InChI=1S/C42H57NO4S/c1-10-11-12-13-14-15-16-17-18-19-22-43-33-21-20-29(39(46)47)26-32(33)42(8,9)34(43)27-31-37(44)30(38(31)45)23-28-24-35(40(2,3)4)48-36(25-28)41(5,6)7/h20-21,23-27H,10-19,22H2,1-9H3,(H-,44,45,46,47)
• InChIKey: NHBDVLZMENEHJQ-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 80.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.99
LogP ≤ 5	10.34
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-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of 4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 102231933) is 4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for 4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCCCCCCC[N+]1=C(C=C2C(=O)C(C=C3C=C(C(C)(C)C)SC(C(C)(C)C)=C3)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21.

What is the InChIKey of 4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate?

The InChIKey is NHBDVLZMENEHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57NO4S/c1-10-11-12-13-14-15-16-17-18-19-22-43-33-21-20-29(39(46)47)26-32(33)42(8,9)34(43)27-31-37(44)30(38(31)45)23-28-24-35(40(2,3)4)48-36(25-28)41(5,6)7/h20-21,23-27H,10-19,22H2,1-9H3,(H-,44,45,46,47).

What are the key properties of 4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate?

4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 671.99 g/mol, XLogP of 10.34, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 102231933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).