2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride

C32H35BrClN3O5 — CID 67869448

About 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride

2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride (PubChem CID 67869448) has the molecular formula C32H35BrClN3O5 and a molecular weight of 657.01 g/mol. Its IUPAC name is 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride.

Molecular Properties

• Compound Name: 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride
• PubChem CID: 67869448
• Molecular Formula: C32H35BrClN3O5
• Molecular Weight: 657.01 g/mol
• Exact Mass: 655.14
• IUPAC Name: 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride
• SMILES: CCC[n+]1cc(Br)cc(C(=O)N(CCOCCOCCOC(=O)Nc2cccc3ccccc23)c2ccccc2)c1.[Cl-]
• InChI: InChI=1S/C32H34BrN3O5.ClH/c1-2-15-35-23-26(22-27(33)24-35)31(37)36(28-11-4-3-5-12-28)16-17-39-18-19-40-20-21-41-32(38)34-30-14-8-10-25-9-6-7-13-29(25)30;/h3-14,22-24H,2,15-21H2,1H3;1H
• InChIKey: CDSHZAAFJHSEFY-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 80.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.01
LogP ≤ 5	3.23
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride?

The IUPAC name of 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride (CID 67869448) is 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride.

What is the SMILES notation for 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride?

The canonical SMILES for 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride is CCC[n+]1cc(Br)cc(C(=O)N(CCOCCOCCOC(=O)Nc2cccc3ccccc23)c2ccccc2)c1.[Cl-].

What is the InChIKey of 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride?

The InChIKey is CDSHZAAFJHSEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN3O5.ClH/c1-2-15-35-23-26(22-27(33)24-35)31(37)36(28-11-4-3-5-12-28)16-17-39-18-19-40-20-21-41-32(38)34-30-14-8-10-25-9-6-7-13-29(25)30;/h3-14,22-24H,2,15-21H2,1H3;1H.

What are the key properties of 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride?

2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride has a molecular weight of 657.01 g/mol, XLogP of 3.23, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxy]ethoxy]ethyl N-naphthalen-1-ylcarbamate chloride is sourced from PubChem (CID 67869448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).