(3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

C37H50ClIN2O4 — CID 19015285

About (3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

(3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 19015285) has the molecular formula C37H50ClIN2O4 and a molecular weight of 749.17 g/mol. Its IUPAC name is (3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: (3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• PubChem CID: 19015285
• Molecular Formula: C37H50ClIN2O4
• Molecular Weight: 749.17 g/mol
• Exact Mass: 748.25
• IUPAC Name: (3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• SMILES: CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2)cc1Cl.[I-]
• InChI: InChI=1S/C37H50ClN2O4.HI/c1-3-5-6-7-8-9-10-11-12-13-14-20-27-43-35-25-24-31(28-34(35)38)30-44-37(42)40(36(41)32-21-16-15-17-22-32)29-33-23-18-19-26-39(33)4-2;/h15-19,21-26,28H,3-14,20,27,29-30H2,1-2H3;1H/q+1;/p-1
• InChIKey: IJQUEHVGATZJHG-UHFFFAOYSA-M
• XLogP: 6.71
• TPSA: 59.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.17
LogP ≤ 5	6.71
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-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The IUPAC name of (3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 19015285) is (3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

What is the SMILES notation for (3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The canonical SMILES for (3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2)cc1Cl.[I-].

What is the InChIKey of (3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The InChIKey is IJQUEHVGATZJHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H50ClN2O4.HI/c1-3-5-6-7-8-9-10-11-12-13-14-20-27-43-35-25-24-31(28-34(35)38)30-44-37(42)40(36(41)32-21-16-15-17-22-32)29-33-23-18-19-26-39(33)4-2;/h15-19,21-26,28H,3-14,20,27,29-30H2,1-2H3;1H/q+1;/p-1.

What are the key properties of (3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

(3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 749.17 g/mol, XLogP of 6.71, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 19015285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).