N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide

C38H55IN2O3 — CID 19014632

About N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide

N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide (PubChem CID 19014632) has the molecular formula C38H55IN2O3 and a molecular weight of 714.77 g/mol. Its IUPAC name is N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide.

Molecular Properties

• Compound Name: N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide
• PubChem CID: 19014632
• Molecular Formula: C38H55IN2O3
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.33
• IUPAC Name: N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide
• SMILES: CCCCCCCCCCCCCCOc1cccc(CN(Cc2cc[n+](CC)cc2)C(=O)c2ccccc2OC)c1C.[I-]
• InChI: InChI=1S/C38H55N2O3.HI/c1-5-7-8-9-10-11-12-13-14-15-16-19-29-43-36-24-20-21-34(32(36)3)31-40(30-33-25-27-39(6-2)28-26-33)38(41)35-22-17-18-23-37(35)42-4;/h17-18,20-28H,5-16,19,29-31H2,1-4H3;1H/q+1;/p-1
• InChIKey: WIHMMVWWDFBPKV-UHFFFAOYSA-M
• XLogP: 6.24
• 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	714.77
LogP ≤ 5	6.24
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-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide?

The IUPAC name of N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide (CID 19014632) is N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide.

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

The canonical SMILES for N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide is CCCCCCCCCCCCCCOc1cccc(CN(Cc2cc[n+](CC)cc2)C(=O)c2ccccc2OC)c1C.[I-].

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

The InChIKey is WIHMMVWWDFBPKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H55N2O3.HI/c1-5-7-8-9-10-11-12-13-14-15-16-19-29-43-36-24-20-21-34(32(36)3)31-40(30-33-25-27-39(6-2)28-26-33)38(41)35-22-17-18-23-37(35)42-4;/h17-18,20-28H,5-16,19,29-31H2,1-4H3;1H/q+1;/p-1.

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

N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide has a molecular weight of 714.77 g/mol, XLogP of 6.24, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxy-N-[(2-methyl-3-tetradecoxyphenyl)methyl]benzamide iodide is sourced from PubChem (CID 19014632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).