4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C47H67N2O3+ — CID 123555043

About 4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 123555043) has the molecular formula C47H67N2O3+ and a molecular weight of 708.06 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 123555043
• Molecular Formula: C47H67N2O3+
• Molecular Weight: 708.06 g/mol
• Exact Mass: 707.51
• IUPAC Name: 4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• SMILES: CCCCCCCCCCCCN1C(=CC2=C(O)C(=CC3=[N+](CCCCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(OC)ccc21
• InChI: InChI=1S/C47H66N2O3/c1-8-10-12-14-16-17-18-19-21-25-31-49-41-29-28-35(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/h22-23,26-29,32-34H,8-21,24-25,30-31H2,1-7H3/p+1
• InChIKey: SCODMKSOTYGOJU-UHFFFAOYSA-O
• XLogP: 12.36
• TPSA: 52.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.06
LogP ≤ 5	12.36
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-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 123555043) is 4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for 4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for 4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is CCCCCCCCCCCCN1C(=CC2=C(O)C(=CC3=[N+](CCCCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(OC)ccc21.

What is the InChIKey of 4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is SCODMKSOTYGOJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H66N2O3/c1-8-10-12-14-16-17-18-19-21-25-31-49-41-29-28-35(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/h22-23,26-29,32-34H,8-21,24-25,30-31H2,1-7H3/p+1.

What are the key properties of 4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 708.06 g/mol, XLogP of 12.36, 21 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-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 123555043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).