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

C33H51IN2O5 — CID 19015131

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

(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide (PubChem CID 19015131) has the molecular formula C33H51IN2O5 and a molecular weight of 682.68 g/mol. Its IUPAC name is (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide
• PubChem CID: 19015131
• Molecular Formula: C33H51IN2O5
• Molecular Weight: 682.68 g/mol
• Exact Mass: 682.28
• IUPAC Name: (3-methoxy-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)cc1OC.[I-]
• InChI: InChI=1S/C33H51N2O5.HI/c1-5-7-8-9-10-11-12-13-14-15-16-17-23-39-31-21-20-29(24-32(31)38-4)27-40-33(37)35(28(3)36)26-30-19-18-22-34(6-2)25-30;/h18-22,24-25H,5-17,23,26-27H2,1-4H3;1H/q+1;/p-1
• InChIKey: TVFPZWFDBSHONN-UHFFFAOYSA-M
• XLogP: 4.77
• TPSA: 68.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide (CID 19015131) is (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide.

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

The canonical SMILES for (3-methoxy-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)cc1OC.[I-].

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

The InChIKey is TVFPZWFDBSHONN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H51N2O5.HI/c1-5-7-8-9-10-11-12-13-14-15-16-17-23-39-31-21-20-29(24-32(31)38-4)27-40-33(37)35(28(3)36)26-30-19-18-22-34(6-2)25-30;/h18-22,24-25H,5-17,23,26-27H2,1-4H3;1H/q+1;/p-1.

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

(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide has a molecular weight of 682.68 g/mol, XLogP of 4.77, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide is sourced from PubChem (CID 19015131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).