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

C37H52ClIN2O3 — CID 19014661

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

N-[(3-chloro-2-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-2-methoxybenzamide iodide (PubChem CID 19014661) has the molecular formula C37H52ClIN2O3 and a molecular weight of 735.19 g/mol. Its IUPAC name is N-[(3-chloro-2-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-2-methoxybenzamide iodide.

Molecular Properties

• Compound Name: N-[(3-chloro-2-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-2-methoxybenzamide iodide
• PubChem CID: 19014661
• Molecular Formula: C37H52ClIN2O3
• Molecular Weight: 735.19 g/mol
• Exact Mass: 734.27
• IUPAC Name: N-[(3-chloro-2-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-2-methoxybenzamide iodide
• SMILES: CCCCCCCCCCCCCCOc1c(Cl)cccc1CN(Cc1ccc[n+](CC)c1)C(=O)c1ccccc1OC.[I-]
• InChI: InChI=1S/C37H52ClN2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-18-27-43-36-32(22-19-24-34(36)38)30-40(29-31-21-20-26-39(5-2)28-31)37(41)33-23-16-17-25-35(33)42-3;/h16-17,19-26,28H,4-15,18,27,29-30H2,1-3H3;1H/q+1;/p-1
• InChIKey: ZCIWVLGSCNIRHP-UHFFFAOYSA-M
• XLogP: 6.58
• TPSA: 42.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.19
LogP ≤ 5	6.58
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-2-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-2-methoxybenzamide iodide?

The IUPAC name of N-[(3-chloro-2-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-2-methoxybenzamide iodide (CID 19014661) is N-[(3-chloro-2-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-2-methoxybenzamide iodide.

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

The canonical SMILES for N-[(3-chloro-2-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-2-methoxybenzamide iodide is CCCCCCCCCCCCCCOc1c(Cl)cccc1CN(Cc1ccc[n+](CC)c1)C(=O)c1ccccc1OC.[I-].

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

The InChIKey is ZCIWVLGSCNIRHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H52ClN2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-18-27-43-36-32(22-19-24-34(36)38)30-40(29-31-21-20-26-39(5-2)28-31)37(41)33-23-16-17-25-35(33)42-3;/h16-17,19-26,28H,4-15,18,27,29-30H2,1-3H3;1H/q+1;/p-1.

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

N-[(3-chloro-2-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-2-methoxybenzamide iodide has a molecular weight of 735.19 g/mol, XLogP of 6.58, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-2-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-2-methoxybenzamide iodide is sourced from PubChem (CID 19014661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).