[1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

C37H64IN3O5 — CID 70342350

About [1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

[1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 70342350) has the molecular formula C37H64IN3O5 and a molecular weight of 757.84 g/mol. Its IUPAC name is [1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: [1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• PubChem CID: 70342350
• Molecular Formula: C37H64IN3O5
• Molecular Weight: 757.84 g/mol
• Exact Mass: 757.39
• IUPAC Name: [1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC(OC(=O)N(Cc1cccc[n+]1CC)C(C)=O)C1CCCC1.[I-]
• InChI: InChI=1S/C37H63N3O5.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-38-36(42)44-31-35(33-25-20-21-26-33)45-37(43)40(32(3)41)30-34-27-22-24-29-39(34)5-2;/h22,24,27,29,33,35H,4-21,23,25-26,28,30-31H2,1-3H3;1H
• InChIKey: SGJZCBSQCQCWAL-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 88.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.84
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
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 [1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The IUPAC name of [1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 70342350) is [1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

What is the SMILES notation for [1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The canonical SMILES for [1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCCCCCNC(=O)OCC(OC(=O)N(Cc1cccc[n+]1CC)C(C)=O)C1CCCC1.[I-].

What is the InChIKey of [1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The InChIKey is SGJZCBSQCQCWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63N3O5.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-38-36(42)44-31-35(33-25-20-21-26-33)45-37(43)40(32(3)41)30-34-27-22-24-29-39(34)5-2;/h22,24,27,29,33,35H,4-21,23,25-26,28,30-31H2,1-3H3;1H.

What are the key properties of [1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

[1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 757.84 g/mol, XLogP of 6.03, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 70342350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).