(2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid

C34H37N2O5S+ — CID 91868354

About (2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 91868354) has the molecular formula C34H37N2O5S+ and a molecular weight of 585.75 g/mol. Its IUPAC name is (2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 91868354
• Molecular Formula: C34H37N2O5S+
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.24
• IUPAC Name: (2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: C=CCCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CCC=C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C34H36N2O5S/c1-7-9-17-35-27-14-12-11-13-25(27)33(3,4)29(35)20-23-31(37)24(32(23)38)21-30-34(5,6)26-19-22(42(39,40)41)15-16-28(26)36(30)18-10-8-2/h7-8,11-16,19-21H,1-2,9-10,17-18H2,3-6H3,(H-,37,38,39,40,41)/p+1
• InChIKey: VYMOXFIVTRYINQ-UHFFFAOYSA-O
• XLogP: 6.46
• TPSA: 97.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid (CID 91868354) is (2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid is C=CCCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CCC=C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is VYMOXFIVTRYINQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H36N2O5S/c1-7-9-17-35-27-14-12-11-13-25(27)33(3,4)29(35)20-23-31(37)24(32(23)38)21-30-34(5,6)26-19-22(42(39,40)41)15-16-28(26)36(30)18-10-8-2/h7-8,11-16,19-21H,1-2,9-10,17-18H2,3-6H3,(H-,37,38,39,40,41)/p+1.

What are the key properties of (2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid?

(2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 585.75 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 91868354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).