(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide

C36H57IN2O4 — CID 19015262

About (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide

(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide (PubChem CID 19015262) has the molecular formula C36H57IN2O4 and a molecular weight of 708.77 g/mol. Its IUPAC name is (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide
• PubChem CID: 19015262
• Molecular Formula: C36H57IN2O4
• Molecular Weight: 708.77 g/mol
• Exact Mass: 708.34
• IUPAC Name: (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide
• SMILES: CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2ccc[n+](CC)c2)C(C)=O)cc1C(C)(C)C.[I-]
• InChI: InChI=1S/C36H57N2O4.HI/c1-7-9-10-11-12-13-14-15-16-17-18-19-25-41-34-23-22-31(26-33(34)36(4,5)6)29-42-35(40)38(30(3)39)28-32-21-20-24-37(8-2)27-32;/h20-24,26-27H,7-19,25,28-29H2,1-6H3;1H/q+1;/p-1
• InChIKey: DMLMYOJCLIKYSO-UHFFFAOYSA-M
• XLogP: 6.06
• TPSA: 59.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.77
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide?

The IUPAC name of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide (CID 19015262) is (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide.

What is the SMILES notation for (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide?

The canonical SMILES for (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2ccc[n+](CC)c2)C(C)=O)cc1C(C)(C)C.[I-].

What is the InChIKey of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide?

The InChIKey is DMLMYOJCLIKYSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H57N2O4.HI/c1-7-9-10-11-12-13-14-15-16-17-18-19-25-41-34-23-22-31(26-33(34)36(4,5)6)29-42-35(40)38(30(3)39)28-32-21-20-24-37(8-2)27-32;/h20-24,26-27H,7-19,25,28-29H2,1-6H3;1H/q+1;/p-1.

What are the key properties of (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide?

(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide has a molecular weight of 708.77 g/mol, XLogP of 6.06, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide is sourced from PubChem (CID 19015262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).