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

C32H48ClIN2O4 — CID 19014898

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

(3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide (PubChem CID 19014898) has the molecular formula C32H48ClIN2O4 and a molecular weight of 687.10 g/mol. Its IUPAC name is (3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: (3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
• PubChem CID: 19014898
• Molecular Formula: C32H48ClIN2O4
• Molecular Weight: 687.10 g/mol
• Exact Mass: 686.23
• IUPAC Name: (3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
• SMILES: CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cc[n+](CC)cc2)C(C)=O)cc1Cl.[I-]
• InChI: InChI=1S/C32H48ClN2O4.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-38-31-18-17-29(24-30(31)33)26-39-32(37)35(27(3)36)25-28-19-21-34(5-2)22-20-28;/h17-22,24H,4-16,23,25-26H2,1-3H3;1H/q+1;/p-1
• InChIKey: UXPVBNWOXWNRJF-UHFFFAOYSA-M
• XLogP: 5.42
• TPSA: 59.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.10
LogP ≤ 5	5.42
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-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide?

The IUPAC name of (3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide (CID 19014898) is (3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide.

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

The canonical SMILES for (3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cc[n+](CC)cc2)C(C)=O)cc1Cl.[I-].

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

The InChIKey is UXPVBNWOXWNRJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H48ClN2O4.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-38-31-18-17-29(24-30(31)33)26-39-32(37)35(27(3)36)25-28-19-21-34(5-2)22-20-28;/h17-22,24H,4-16,23,25-26H2,1-3H3;1H/q+1;/p-1.

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

(3-chloro-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide has a molecular weight of 687.10 g/mol, XLogP of 5.42, 19 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-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide is sourced from PubChem (CID 19014898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).