3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide

C32H51IN2O2 — CID 19014917

About 3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide

3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide (PubChem CID 19014917) has the molecular formula C32H51IN2O2 and a molecular weight of 622.68 g/mol. Its IUPAC name is 3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide.

Molecular Properties

• Compound Name: 3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
• PubChem CID: 19014917
• Molecular Formula: C32H51IN2O2
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.30
• IUPAC Name: 3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
• SMILES: CCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CCC)cc1C(C)(C)C.[I-]
• InChI: InChI=1S/C32H50N2O2.HI/c1-6-8-9-10-11-12-13-14-15-18-24-36-30-21-20-27(25-29(30)32(3,4)5)31(35)33-26-28-19-16-17-23-34(28)22-7-2;/h16-17,19-21,23,25H,6-15,18,22,24,26H2,1-5H3;1H
• InChIKey: UWRVQMWFXSBGTG-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide?

The IUPAC name of 3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide (CID 19014917) is 3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide.

What is the SMILES notation for 3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide?

The canonical SMILES for 3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide is CCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CCC)cc1C(C)(C)C.[I-].

What is the InChIKey of 3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide?

The InChIKey is UWRVQMWFXSBGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O2.HI/c1-6-8-9-10-11-12-13-14-15-18-24-36-30-21-20-27(25-29(30)32(3,4)5)31(35)33-26-28-19-16-17-23-34(28)22-7-2;/h16-17,19-21,23,25H,6-15,18,22,24,26H2,1-5H3;1H.

What are the key properties of 3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide?

3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide has a molecular weight of 622.68 g/mol, XLogP of 4.92, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide is sourced from PubChem (CID 19014917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).