N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide

C36H50ClIN2O3 — CID 19014737

About N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide

N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide (PubChem CID 19014737) has the molecular formula C36H50ClIN2O3 and a molecular weight of 721.16 g/mol. Its IUPAC name is N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide
• PubChem CID: 19014737
• Molecular Formula: C36H50ClIN2O3
• Molecular Weight: 721.16 g/mol
• Exact Mass: 720.26
• IUPAC Name: N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide
• SMILES: CCCCCCCCCCCCOc1ccc(CN(Cc2ccc[n+](CCC)c2)C(=O)c2ccccc2OC)cc1Cl.[I-]
• InChI: InChI=1S/C36H50ClN2O3.HI/c1-4-6-7-8-9-10-11-12-13-16-25-42-35-22-21-30(26-33(35)37)28-39(29-31-18-17-24-38(27-31)23-5-2)36(40)32-19-14-15-20-34(32)41-3;/h14-15,17-22,24,26-27H,4-13,16,23,25,28-29H2,1-3H3;1H/q+1;/p-1
• InChIKey: RAFVTUJDSDPIKM-UHFFFAOYSA-M
• XLogP: 6.19
• TPSA: 42.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.16
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide?

The IUPAC name of N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide (CID 19014737) is N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide.

What is the SMILES notation for N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide?

The canonical SMILES for N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide is CCCCCCCCCCCCOc1ccc(CN(Cc2ccc[n+](CCC)c2)C(=O)c2ccccc2OC)cc1Cl.[I-].

What is the InChIKey of N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide?

The InChIKey is RAFVTUJDSDPIKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H50ClN2O3.HI/c1-4-6-7-8-9-10-11-12-13-16-25-42-35-22-21-30(26-33(35)37)28-39(29-31-18-17-24-38(27-31)23-5-2)36(40)32-19-14-15-20-34(32)41-3;/h14-15,17-22,24,26-27H,4-13,16,23,25,28-29H2,1-3H3;1H/q+1;/p-1.

What are the key properties of N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide?

N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide has a molecular weight of 721.16 g/mol, XLogP of 6.19, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide is sourced from PubChem (CID 19014737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).