1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide

C32H29IN2O2 — CID 177251068

About 1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide

1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide (PubChem CID 177251068) has the molecular formula C32H29IN2O2 and a molecular weight of 600.50 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
• PubChem CID: 177251068
• Molecular Formula: C32H29IN2O2
• Molecular Weight: 600.50 g/mol
• Exact Mass: 600.13
• IUPAC Name: 1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
• SMILES: C[N+]1=C(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)C(C)(C)c2cc(C(=O)O)ccc21.[I-]
• InChI: InChI=1S/C32H28N2O2.HI/c1-32(2)28-22-24(31(35)36)17-20-29(28)33(3)30(32)21-16-23-14-18-27(19-15-23)34(25-10-6-4-7-11-25)26-12-8-5-9-13-26;/h4-22H,1-3H3;1H
• InChIKey: AZMZRLAWYXDONC-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.50
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide?

The IUPAC name of 1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide (CID 177251068) is 1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide.

What is the SMILES notation for 1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide?

The canonical SMILES for 1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide is C[N+]1=C(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)C(C)(C)c2cc(C(=O)O)ccc21.[I-].

What is the InChIKey of 1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide?

The InChIKey is AZMZRLAWYXDONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O2.HI/c1-32(2)28-22-24(31(35)36)17-20-29(28)33(3)30(32)21-16-23-14-18-27(19-15-23)34(25-10-6-4-7-11-25)26-12-8-5-9-13-26;/h4-22H,1-3H3;1H.

What are the key properties of 1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide?

1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide has a molecular weight of 600.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide is sourced from PubChem (CID 177251068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).