3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

C18H19INO6S+ — CID 91868762

About 3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 91868762) has the molecular formula C18H19INO6S+ and a molecular weight of 504.32 g/mol. Its IUPAC name is 3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 91868762
• Molecular Formula: C18H19INO6S+
• Molecular Weight: 504.32 g/mol
• Exact Mass: 504.00
• IUPAC Name: 3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C2\C(=O)C(O)=C2O)=[N+](CCCS(=O)(=O)O)c2ccc(I)cc21
• InChI: InChI=1S/C18H18INO6S/c1-18(2)12-8-10(19)4-5-13(12)20(6-3-7-27(24,25)26)14(18)9-11-15(21)17(23)16(11)22/h4-5,8-9H,3,6-7H2,1-2H3,(H2,21,22,24,25,26)/p+1
• InChIKey: OYJYNRJYVHIYEI-UHFFFAOYSA-O
• XLogP: 2.78
• TPSA: 114.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.32
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (CID 91868762) is 3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is CC1(C)C(/C=C2\C(=O)C(O)=C2O)=[N+](CCCS(=O)(=O)O)c2ccc(I)cc21.

What is the InChIKey of 3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is OYJYNRJYVHIYEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18INO6S/c1-18(2)12-8-10(19)4-5-13(12)20(6-3-7-27(24,25)26)14(18)9-11-15(21)17(23)16(11)22/h4-5,8-9H,3,6-7H2,1-2H3,(H2,21,22,24,25,26)/p+1.

What are the key properties of 3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 504.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-(2,3-dihydroxy-4-oxocyclobut-2-en-1-ylidene)methyl]-5-iodo-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91868762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).