[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide

C32H36INO2 — CID 71579704

About [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide

[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide (PubChem CID 71579704) has the molecular formula C32H36INO2 and a molecular weight of 593.55 g/mol. Its IUPAC name is [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide.

Molecular Properties

• Compound Name: [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide
• PubChem CID: 71579704
• Molecular Formula: C32H36INO2
• Molecular Weight: 593.55 g/mol
• Exact Mass: 593.18
• IUPAC Name: [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide
• SMILES: COC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(C[N+](C)(C)C)c1.[I-]
• InChI: InChI=1S/C32H36NO2.HI/c1-32(2,3)27-15-11-22(12-16-27)29-10-8-9-23-19-24(13-18-30(23)29)28-17-14-25(31(34)35-7)20-26(28)21-33(4,5)6;/h8-20H,21H2,1-7H3;1H/q+1;/p-1
• InChIKey: FTLRNECWLLOPFJ-UHFFFAOYSA-M
• XLogP: 4.47
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide?

The IUPAC name of [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide (CID 71579704) is [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide.

What is the SMILES notation for [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide?

The canonical SMILES for [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide is COC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(C[N+](C)(C)C)c1.[I-].

What is the InChIKey of [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide?

The InChIKey is FTLRNECWLLOPFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H36NO2.HI/c1-32(2,3)27-15-11-22(12-16-27)29-10-8-9-23-19-24(13-18-30(23)29)28-17-14-25(31(34)35-7)20-26(28)21-33(4,5)6;/h8-20H,21H2,1-7H3;1H/q+1;/p-1.

What are the key properties of [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide?

[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide has a molecular weight of 593.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide is sourced from PubChem (CID 71579704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).