2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide

C24H29IN2O3 — CID 156902463

About 2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide

2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide (PubChem CID 156902463) has the molecular formula C24H29IN2O3 and a molecular weight of 520.41 g/mol. Its IUPAC name is 2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide.

Molecular Properties

• Compound Name: 2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide
• PubChem CID: 156902463
• Molecular Formula: C24H29IN2O3
• Molecular Weight: 520.41 g/mol
• Exact Mass: 520.12
• IUPAC Name: 2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide
• SMILES: CCN(CC)c1ccc(C=CC2=[N+](C)c3ccc(C(=O)O)cc3C2(C)C)c(O)c1.[I-]
• InChI: InChI=1S/C24H28N2O3.HI/c1-6-26(7-2)18-11-8-16(21(27)15-18)10-13-22-24(3,4)19-14-17(23(28)29)9-12-20(19)25(22)5;/h8-15H,6-7H2,1-5H3,(H,28,29);1H
• InChIKey: DJJWZWAADJJIHW-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 63.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide?

The IUPAC name of 2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide (CID 156902463) is 2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide.

What is the SMILES notation for 2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide?

The canonical SMILES for 2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide is CCN(CC)c1ccc(C=CC2=[N+](C)c3ccc(C(=O)O)cc3C2(C)C)c(O)c1.[I-].

What is the InChIKey of 2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide?

The InChIKey is DJJWZWAADJJIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.HI/c1-6-26(7-2)18-11-8-16(21(27)15-18)10-13-22-24(3,4)19-14-17(23(28)29)9-12-20(19)25(22)5;/h8-15H,6-7H2,1-5H3,(H,28,29);1H.

What are the key properties of 2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide?

2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide has a molecular weight of 520.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide is sourced from PubChem (CID 156902463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).